# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = CW2Zr # 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 2023-04-18 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 4.643740719e+03 4.643740719e+03 0.98 3.859987674e+03 3.859987674e+03 1.00 3.184680604e+03 3.184680604e+03 1.02 2.625065441e+03 2.625065441e+03 1.04 2.176370152e+03 2.176370152e+03 1.06 1.800138335e+03 1.800138335e+03 1.08 1.493798930e+03 1.493798930e+03 1.10 1.248337350e+03 1.248337350e+03 1.12 1.047930889e+03 1.047930889e+03 1.14 8.848898941e+02 8.848898941e+02 1.16 7.526632569e+02 7.526632569e+02 1.18 6.459777881e+02 6.459777881e+02 1.20 5.582102164e+02 5.582102164e+02 1.22 4.854871406e+02 4.854871406e+02 1.24 4.251395120e+02 4.251395120e+02 1.26 3.738547572e+02 3.738547572e+02 1.28 3.298615062e+02 3.298615062e+02 1.30 2.915274837e+02 2.915274837e+02 1.32 2.550094923e+02 2.550094923e+02 1.34 2.208620854e+02 2.208620854e+02 1.36 1.900104106e+02 1.900104106e+02 1.38 1.628761111e+02 1.628761111e+02 1.40 1.395682008e+02 1.395682008e+02 1.42 1.201879087e+02 1.201879087e+02 1.44 1.039958078e+02 1.039958078e+02 1.46 8.947316883e+01 8.947316883e+01 1.48 7.644106232e+01 7.644106232e+01 1.50 6.504354893e+01 6.504354893e+01 1.52 5.532656251e+01 5.532656251e+01 1.54 4.721509352e+01 4.721509352e+01 1.56 4.050613936e+01 4.050613936e+01 1.58 3.491352411e+01 3.491352411e+01 1.60 3.012654731e+01 3.012654731e+01 1.62 2.602434193e+01 2.602434193e+01 1.64 2.239468291e+01 2.239468291e+01 1.66 1.906238839e+01 1.906238839e+01 1.68 1.604200032e+01 1.604200032e+01 1.70 1.328005942e+01 1.328005942e+01 1.72 1.082812382e+01 1.082812382e+01 1.74 8.683054237e+00 8.683054237e+00 1.76 6.832809726e+00 6.832809726e+00 1.78 5.304433492e+00 5.304433492e+00 1.80 4.097642684e+00 4.097642684e+00 1.82 3.187303270e+00 3.187303270e+00 1.84 2.530132802e+00 2.530132802e+00 1.86 2.074237671e+00 2.074237671e+00 1.88 1.766021018e+00 1.766021018e+00 1.90 1.544456421e+00 1.544456421e+00 1.92 1.373636813e+00 1.373636813e+00 1.94 1.225848713e+00 1.225848713e+00 1.96 1.036778439e+00 1.036778439e+00 1.98 7.883278917e-01 7.883278917e-01 2.00 4.871143383e-01 4.871143383e-01 2.02 1.480451261e-01 1.480451261e-01 2.04 -2.153289982e-01 -2.153289982e-01 2.06 -6.156510462e-01 -6.156510462e-01 2.08 -1.048296009e+00 -1.048296009e+00 2.10 -1.501908170e+00 -1.501908170e+00 2.12 -1.964091633e+00 -1.964091633e+00 2.14 -2.422343117e+00 -2.422343117e+00 2.16 -2.865321472e+00 -2.865321472e+00 2.18 -3.289295653e+00 -3.289295653e+00 2.20 -3.685446542e+00 -3.685446542e+00 2.22 -4.044651700e+00 -4.044651700e+00 2.24 -4.366853997e+00 -4.366853997e+00 2.26 -4.655924182e+00 -4.655924182e+00 2.28 -4.912225013e+00 -4.912225013e+00 2.30 -5.138439054e+00 -5.138439054e+00 2.32 -5.338575926e+00 -5.338575926e+00 2.34 -5.516877379e+00 -5.516877379e+00 2.36 -5.677731071e+00 -5.677731071e+00 2.38 -5.825207515e+00 -5.825207515e+00 2.40 -5.962754473e+00 -5.962754473e+00 2.42 -6.093080334e+00 -6.093080334e+00 2.44 -6.218161426e+00 -6.218161426e+00 2.46 -6.339291643e+00 -6.339291643e+00 2.48 -6.457100706e+00 -6.457100706e+00 2.50 -6.571494001e+00 -6.571494001e+00 2.52 -6.681502271e+00 -6.681502271e+00 2.54 -6.785062392e+00 -6.785062392e+00 2.56 -6.879208722e+00 -6.879208722e+00 2.58 -6.962671944e+00 -6.962671944e+00 2.60 -7.035167461e+00 -7.035167461e+00 2.62 -7.096605558e+00 -7.096605558e+00 2.64 -7.146982750e+00 -7.146982750e+00 2.66 -7.186251148e+00 -7.186251148e+00 2.68 -7.214194734e+00 -7.214194734e+00 2.70 -7.230338599e+00 -7.230338599e+00 2.72 -7.233910679e+00 -7.233910679e+00 2.74 -7.225514084e+00 -7.225514084e+00 2.76 -7.206752069e+00 -7.206752069e+00 2.78 -7.178399946e+00 -7.178399946e+00 2.80 -7.141322569e+00 -7.141322569e+00 2.82 -7.096442627e+00 -7.096442627e+00 2.84 -7.044709116e+00 -7.044709116e+00 2.86 -6.987067207e+00 -6.987067207e+00 2.88 -6.924430437e+00 -6.924430437e+00 2.90 -6.857655975e+00 -6.857655975e+00 2.92 -6.787523524e+00 -6.787523524e+00 2.94 -6.714718288e+00 -6.714718288e+00 2.96 -6.639818307e+00 -6.639818307e+00 2.98 -6.563286374e+00 -6.563286374e+00 3.00 -6.485466637e+00 -6.485466637e+00 3.02 -6.406585848e+00 -6.406585848e+00 3.04 -6.326759097e+00 -6.326759097e+00 3.06 -6.245999668e+00 -6.245999668e+00 3.08 -6.164232510e+00 -6.164232510e+00 3.10 -6.081310599e+00 -6.081310599e+00 3.12 -5.997033356e+00 -5.997033356e+00 3.14 -5.911166132e+00 -5.911166132e+00 3.16 -5.823459759e+00 -5.823459759e+00 3.18 -5.733669149e+00 -5.733669149e+00 3.20 -5.641570042e+00 -5.641570042e+00 3.22 -5.546973135e+00 -5.546973135e+00 3.24 -5.449736430e+00 -5.449736430e+00 3.26 -5.349876464e+00 -5.349876464e+00 3.28 -5.247332244e+00 -5.247332244e+00 3.30 -5.142025254e+00 -5.142025254e+00 3.32 -5.033975190e+00 -5.033975190e+00 3.34 -4.923295624e+00 -4.923295624e+00 3.36 -4.810184660e+00 -4.810184660e+00 3.38 -4.694911666e+00 -4.694911666e+00 3.40 -4.577801355e+00 -4.577801355e+00 3.42 -4.459216523e+00 -4.459216523e+00 3.44 -4.339540739e+00 -4.339540739e+00 3.46 -4.219162123e+00 -4.219162123e+00 3.48 -4.098459194e+00 -4.098459194e+00 3.50 -3.977789492e+00 -3.977789492e+00 3.52 -3.857481465e+00 -3.857481465e+00 3.54 -3.737829807e+00 -3.737829807e+00 3.56 -3.619094250e+00 -3.619094250e+00 3.58 -3.501501537e+00 -3.501501537e+00 3.60 -3.385250199e+00 -3.385250199e+00 3.62 -3.270517580e+00 -3.270517580e+00 3.64 -3.157468499e+00 -3.157468499e+00 3.66 -3.046264862e+00 -3.046264862e+00 3.68 -2.937075558e+00 -2.937075558e+00 3.70 -2.830085933e+00 -2.830085933e+00 3.72 -2.725506239e+00 -2.725506239e+00 3.74 -2.623517111e+00 -2.623517111e+00 3.76 -2.523942000e+00 -2.523942000e+00 3.78 -2.426974582e+00 -2.426974582e+00 3.80 -2.332900255e+00 -2.332900255e+00 3.82 -2.242002482e+00 -2.242002482e+00 3.84 -2.154559717e+00 -2.154559717e+00 3.86 -2.070430739e+00 -2.070430739e+00 3.88 -1.988680857e+00 -1.988680857e+00 3.90 -1.909052469e+00 -1.909052469e+00 3.92 -1.830741752e+00 -1.830741752e+00 3.94 -1.753887179e+00 -1.753887179e+00 3.96 -1.678642661e+00 -1.678642661e+00 3.98 -1.605131157e+00 -1.605131157e+00 4.00 -1.533444726e+00 -1.533444726e+00 4.02 -1.463645474e+00 -1.463645474e+00 4.04 -1.395767331e+00 -1.395767331e+00 4.06 -1.329818572e+00 -1.329818572e+00 4.08 -1.265784939e+00 -1.265784939e+00 4.10 -1.203633249e+00 -1.203633249e+00 4.12 -1.143315323e+00 -1.143315323e+00 4.14 -1.084772076e+00 -1.084772076e+00 4.16 -1.027937632e+00 -1.027937632e+00 4.18 -9.727432866e-01 -9.727432866e-01 4.20 -9.191212036e-01 -9.191212036e-01 4.22 -8.670077163e-01 -8.670077163e-01 4.24 -8.163461381e-01 -8.163461381e-01 4.26 -7.670890126e-01 -7.670890126e-01 4.28 -7.191997549e-01 -7.191997549e-01 4.30 -6.726536693e-01 -6.726536693e-01 4.32 -6.274383501e-01 -6.274383501e-01 4.34 -5.835534992e-01 -5.835534992e-01 4.36 -5.410102160e-01 -5.410102160e-01 4.38 -4.998298336e-01 -4.998298336e-01 4.40 -4.600423871e-01 -4.600423871e-01 4.42 -4.216848122e-01 -4.216848122e-01 4.44 -3.847989742e-01 -3.847989742e-01 4.46 -3.494296276e-01 -3.494296276e-01 4.48 -3.156224035e-01 -3.156224035e-01 4.50 -2.834219102e-01 -2.834219102e-01 4.52 -2.528700251e-01 -2.528700251e-01 4.54 -2.240044369e-01 -2.240044369e-01 4.56 -1.968574855e-01 -1.968574855e-01 4.58 -1.714553291e-01 -1.714553291e-01 4.60 -1.478174493e-01 -1.478174493e-01 4.62 -1.259564958e-01 -1.259564958e-01 4.64 -1.058784488e-01 -1.058784488e-01 4.66 -8.758307534e-02 -8.758307534e-02 4.68 -7.106463685e-02 -7.106463685e-02 4.70 -5.631280270e-02 -5.631280270e-02 4.72 -4.331371814e-02 -4.331371814e-02 4.74 -3.205117137e-02 -3.205117137e-02 4.76 -2.250780467e-02 -2.250780467e-02 4.78 -1.466631562e-02 -1.466631562e-02 4.80 -8.510597502e-03 -8.510597502e-03 4.82 -4.026772405e-03 -4.026772405e-03 4.84 -1.204076134e-03 -1.204076134e-03 4.86 -3.556037938e-05 -3.556037938e-05 4.88 -1.446007242e-15 -1.446007242e-15 4.90 -1.446007242e-15 -1.446007242e-15 4.92 -1.446007242e-15 -1.446007242e-15 4.94 -1.446007242e-15 -1.446007242e-15 4.96 -1.446007242e-15 -1.446007242e-15 4.98 -1.446007242e-15 -1.446007242e-15 5.00 -1.446007242e-15 -1.446007242e-15 5.02 -1.446007242e-15 -1.446007242e-15 5.04 -1.446007242e-15 -1.446007242e-15 5.06 -1.446007242e-15 -1.446007242e-15 5.08 -1.446007242e-15 -1.446007242e-15 5.10 -1.446007242e-15 -1.446007242e-15 5.12 -1.446007242e-15 -1.446007242e-15 5.14 -1.446007242e-15 -1.446007242e-15 5.16 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