# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuSFeSMgS2 # 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 3.480563336e+02 3.480563336e+02 1.00 3.214816589e+02 3.214816589e+02 1.02 2.964722830e+02 2.964722830e+02 1.04 2.729822411e+02 2.729822411e+02 1.06 2.502734164e+02 2.502734164e+02 1.08 2.285508089e+02 2.285508089e+02 1.10 2.080884250e+02 2.080884250e+02 1.12 1.890371481e+02 1.890371481e+02 1.14 1.714592558e+02 1.714592558e+02 1.16 1.553547799e+02 1.553547799e+02 1.18 1.406813776e+02 1.406813776e+02 1.20 1.273690900e+02 1.273690900e+02 1.22 1.153312637e+02 1.153312637e+02 1.24 1.044724934e+02 1.044724934e+02 1.26 9.469428957e+01 9.469428957e+01 1.28 8.589903050e+01 8.589903050e+01 1.30 7.799262533e+01 7.799262533e+01 1.32 7.088620719e+01 7.088620719e+01 1.34 6.449700098e+01 6.449700098e+01 1.36 5.874883447e+01 5.874883447e+01 1.38 5.357238938e+01 5.357238938e+01 1.40 4.890507887e+01 4.890507887e+01 1.42 4.469074996e+01 4.469074996e+01 1.44 4.087927822e+01 4.087927822e+01 1.46 3.742610459e+01 3.742610459e+01 1.48 3.429174601e+01 3.429174601e+01 1.50 3.144130443e+01 3.144130443e+01 1.52 2.884399566e+01 2.884399566e+01 1.54 2.647283612e+01 2.647283612e+01 1.56 2.430422293e+01 2.430422293e+01 1.58 2.231735006e+01 2.231735006e+01 1.60 2.049385495e+01 2.049385495e+01 1.62 1.881751663e+01 1.881751663e+01 1.64 1.727398879e+01 1.727398879e+01 1.66 1.585056480e+01 1.585056480e+01 1.68 1.453597261e+01 1.453597261e+01 1.70 1.332019554e+01 1.332019554e+01 1.72 1.219431656e+01 1.219431656e+01 1.74 1.115038332e+01 1.115038332e+01 1.76 1.018127191e+01 1.018127191e+01 1.78 9.280428435e+00 9.280428435e+00 1.80 8.441909171e+00 8.441909171e+00 1.82 7.660419467e+00 7.660419467e+00 1.84 6.931238913e+00 6.931238913e+00 1.86 6.250154428e+00 6.250154428e+00 1.88 5.613401542e+00 5.613401542e+00 1.90 5.017613079e+00 5.017613079e+00 1.92 4.459774141e+00 4.459774141e+00 1.94 3.937182652e+00 3.937182652e+00 1.96 3.447414812e+00 3.447414812e+00 1.98 2.988294715e+00 2.988294715e+00 2.00 2.557867641e+00 2.557867641e+00 2.02 2.154376564e+00 2.154376564e+00 2.04 1.776241356e+00 1.776241356e+00 2.06 1.422040407e+00 1.422040407e+00 2.08 1.090494241e+00 1.090494241e+00 2.10 7.804449483e-01 7.804449483e-01 2.12 4.908149415e-01 4.908149415e-01 2.14 2.205762984e-01 2.205762984e-01 2.16 -3.125432356e-02 -3.125432356e-02 2.18 -2.656173702e-01 -2.656173702e-01 2.20 -4.834120265e-01 -4.834120265e-01 2.22 -6.854978000e-01 -6.854978000e-01 2.24 -8.726960494e-01 -8.726960494e-01 2.26 -1.045791472e+00 -1.045791472e+00 2.28 -1.205533538e+00 -1.205533538e+00 2.30 -1.352637876e+00 -1.352637876e+00 2.32 -1.487787621e+00 -1.487787621e+00 2.34 -1.611634705e+00 -1.611634705e+00 2.36 -1.724801114e+00 -1.724801114e+00 2.38 -1.827880098e+00 -1.827880098e+00 2.40 -1.921437336e+00 -1.921437336e+00 2.42 -2.006012068e+00 -2.006012068e+00 2.44 -2.082118178e+00 -2.082118178e+00 2.46 -2.150245245e+00 -2.150245245e+00 2.48 -2.210859553e+00 -2.210859553e+00 2.50 -2.264405066e+00 -2.264405066e+00 2.52 -2.311304367e+00 -2.311304367e+00 2.54 -2.351959561e+00 -2.351959561e+00 2.56 -2.386753146e+00 -2.386753146e+00 2.58 -2.416048852e+00 -2.416048852e+00 2.60 -2.440192445e+00 -2.440192445e+00 2.62 -2.459512507e+00 -2.459512507e+00 2.64 -2.474321178e+00 -2.474321178e+00 2.66 -2.484914877e+00 -2.484914877e+00 2.68 -2.491574989e+00 -2.491574989e+00 2.70 -2.494568530e+00 -2.494568530e+00 2.72 -2.494148785e+00 -2.494148785e+00 2.74 -2.490555916e+00 -2.490555916e+00 2.76 -2.484017554e+00 -2.484017554e+00 2.78 -2.474749361e+00 -2.474749361e+00 2.80 -2.462955571e+00 -2.462955571e+00 2.82 -2.448829514e+00 -2.448829514e+00 2.84 -2.432554108e+00 -2.432554108e+00 2.86 -2.414302347e+00 -2.414302347e+00 2.88 -2.394237750e+00 -2.394237750e+00 2.90 -2.372514815e+00 -2.372514815e+00 2.92 -2.349279891e+00 -2.349279891e+00 2.94 -2.324680913e+00 -2.324680913e+00 2.96 -2.298882334e+00 -2.298882334e+00 2.98 -2.272061003e+00 -2.272061003e+00 3.00 -2.244389429e+00 -2.244389429e+00 3.02 -2.215997803e+00 -2.215997803e+00 3.04 -2.186900815e+00 -2.186900815e+00 3.06 -2.156873405e+00 -2.156873405e+00 3.08 -2.125833944e+00 -2.125833944e+00 3.10 -2.094265509e+00 -2.094265509e+00 3.12 -2.062251808e+00 -2.062251808e+00 3.14 -2.029867282e+00 -2.029867282e+00 3.16 -1.997181623e+00 -1.997181623e+00 3.18 -1.964260015e+00 -1.964260015e+00 3.20 -1.931163359e+00 -1.931163359e+00 3.22 -1.897948497e+00 -1.897948497e+00 3.24 -1.864668414e+00 -1.864668414e+00 3.26 -1.831372440e+00 -1.831372440e+00 3.28 -1.798106440e+00 -1.798106440e+00 3.30 -1.764912994e+00 -1.764912994e+00 3.32 -1.731831571e+00 -1.731831571e+00 3.34 -1.698898693e+00 -1.698898693e+00 3.36 -1.666148094e+00 -1.666148094e+00 3.38 -1.633610870e+00 -1.633610870e+00 3.40 -1.601315621e+00 -1.601315621e+00 3.42 -1.569288589e+00 -1.569288589e+00 3.44 -1.537553787e+00 -1.537553787e+00 3.46 -1.506133124e+00 -1.506133124e+00 3.48 -1.475046522e+00 -1.475046522e+00 3.50 -1.444312030e+00 -1.444312030e+00 3.52 -1.413945929e+00 -1.413945929e+00 3.54 -1.383962834e+00 -1.383962834e+00 3.56 -1.354375793e+00 -1.354375793e+00 3.58 -1.325196377e+00 -1.325196377e+00 3.60 -1.296434767e+00 -1.296434767e+00 3.62 -1.268099839e+00 -1.268099839e+00 3.64 -1.240199240e+00 -1.240199240e+00 3.66 -1.212739465e+00 -1.212739465e+00 3.68 -1.185725925e+00 -1.185725925e+00 3.70 -1.159163017e+00 -1.159163017e+00 3.72 -1.133054183e+00 -1.133054183e+00 3.74 -1.107401970e+00 -1.107401970e+00 3.76 -1.082208087e+00 -1.082208087e+00 3.78 -1.057473454e+00 -1.057473454e+00 3.80 -1.033198249e+00 -1.033198249e+00 3.82 -1.009381954e+00 -1.009381954e+00 3.84 -9.860233878e-01 -9.860233878e-01 3.86 -9.631207415e-01 -9.631207415e-01 3.88 -9.406716021e-01 -9.406716021e-01 3.90 -9.186729677e-01 -9.186729677e-01 3.92 -8.971212501e-01 -8.971212501e-01 3.94 -8.760122567e-01 -8.760122567e-01 3.96 -8.553411415e-01 -8.553411415e-01 3.98 -8.351023020e-01 -8.351023020e-01 4.00 -8.152891781e-01 -8.152891781e-01 4.02 -7.958938503e-01 -7.958938503e-01 4.04 -7.769061903e-01 -7.769061903e-01 4.06 -7.583118271e-01 -7.583118271e-01 4.08 -7.400861662e-01 -7.400861662e-01 4.10 -7.221679552e-01 -7.221679552e-01 4.12 -7.039046083e-01 -7.039046083e-01 4.14 -6.870366925e-01 -6.870366925e-01 4.16 -6.706134034e-01 -6.706134034e-01 4.18 -6.545968625e-01 -6.545968625e-01 4.20 -6.389712358e-01 -6.389712358e-01 4.22 -6.237262097e-01 -6.237262097e-01 4.24 -6.088532567e-01 -6.088532567e-01 4.26 -5.943446236e-01 -5.943446236e-01 4.28 -5.801929539e-01 -5.801929539e-01 4.30 -5.663911194e-01 -5.663911194e-01 4.32 -5.529321381e-01 -5.529321381e-01 4.34 -5.398091312e-01 -5.398091312e-01 4.36 -5.270152999e-01 -5.270152999e-01 4.38 -5.145439137e-01 -5.145439137e-01 4.40 -5.023883046e-01 -5.023883046e-01 4.42 -4.905418649e-01 -4.905418649e-01 4.44 -4.789980472e-01 -4.789980472e-01 4.46 -4.677503662e-01 -4.677503662e-01 4.48 -4.567924000e-01 -4.567924000e-01 4.50 -4.461177935e-01 -4.461177935e-01 4.52 -4.357202605e-01 -4.357202605e-01 4.54 -4.255935867e-01 -4.255935867e-01 4.56 -4.157316324e-01 -4.157316324e-01 4.58 -4.061283349e-01 -4.061283349e-01 4.60 -3.967777114e-01 -3.967777114e-01 4.62 -3.876738606e-01 -3.876738606e-01 4.64 -3.788109652e-01 -3.788109652e-01 4.66 -3.701832938e-01 -3.701832938e-01 4.68 -3.617852021e-01 -3.617852021e-01 4.70 -3.536111349e-01 -3.536111349e-01 4.72 -3.456556270e-01 -3.456556270e-01 4.74 -3.379133045e-01 -3.379133045e-01 4.76 -3.303734759e-01 -3.303734759e-01 4.78 -3.229221099e-01 -3.229221099e-01 4.80 -3.152135133e-01 -3.152135133e-01 4.82 -3.066714499e-01 -3.066714499e-01 4.84 -2.964920261e-01 -2.964920261e-01 4.86 -2.836087441e-01 -2.836087441e-01 4.88 -2.666062449e-01 -2.666062449e-01 4.90 -2.435932662e-01 -2.435932662e-01 4.92 -2.121148127e-01 -2.121148127e-01 4.94 -1.693591641e-01 -1.693591641e-01 4.96 -1.133788590e-01 -1.133788590e-01 4.98 -4.755587398e-02 -4.755587398e-02 5.00 -1.110158557e-22 -1.113481463e-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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