# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = AlMn2Pd # 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 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 -9.567663436e+02 -9.567663436e+02 1.20 -8.643711412e+02 -8.643711412e+02 1.22 -7.788703747e+02 -7.788703747e+02 1.24 -7.000135330e+02 -7.000135330e+02 1.26 -6.275715758e+02 -6.275715758e+02 1.28 -5.611728218e+02 -5.611728218e+02 1.30 -5.004257717e+02 -5.004257717e+02 1.32 -4.449436307e+02 -4.449436307e+02 1.34 -3.943103062e+02 -3.943103062e+02 1.36 -3.481162604e+02 -3.481162604e+02 1.38 -3.060307200e+02 -3.060307200e+02 1.40 -2.678534874e+02 -2.678534874e+02 1.42 -2.333796793e+02 -2.333796793e+02 1.44 -2.024062452e+02 -2.024062452e+02 1.46 -1.747264313e+02 -1.747264313e+02 1.48 -1.501146782e+02 -1.501146782e+02 1.50 -1.283306529e+02 -1.283306529e+02 1.52 -1.091446730e+02 -1.091446730e+02 1.54 -9.235094505e+01 -9.235094505e+01 1.56 -7.775310847e+01 -7.775310847e+01 1.58 -6.516482792e+01 -6.516482792e+01 1.60 -5.439326229e+01 -5.439326229e+01 1.62 -4.524330130e+01 -4.524330130e+01 1.64 -3.753155065e+01 -3.753155065e+01 1.66 -3.108567459e+01 -3.108567459e+01 1.68 -2.573205495e+01 -2.573205495e+01 1.70 -2.146815146e+01 -2.146815146e+01 1.72 -1.827308560e+01 -1.827308560e+01 1.74 -1.553642044e+01 -1.553642044e+01 1.76 -1.314542978e+01 -1.314542978e+01 1.78 -1.099179961e+01 -1.099179961e+01 1.80 -9.035374766e+00 -9.035374766e+00 1.82 -7.291973755e+00 -7.291973755e+00 1.84 -5.763308722e+00 -5.763308722e+00 1.86 -4.442023633e+00 -4.442023633e+00 1.88 -3.314575621e+00 -3.314575621e+00 1.90 -2.368105371e+00 -2.368105371e+00 1.92 -1.586236006e+00 -1.586236006e+00 1.94 -9.521025742e-01 -9.521025742e-01 1.96 -4.532829876e-01 -4.532829876e-01 1.98 -8.422425724e-02 -8.422425724e-02 2.00 1.573753402e-01 1.573753402e-01 2.02 2.759385117e-01 2.759385117e-01 2.04 2.799644393e-01 2.799644393e-01 2.06 1.809716636e-01 1.809716636e-01 2.08 -7.972201346e-03 -7.972201346e-03 2.10 -2.728896293e-01 -2.728896293e-01 2.12 -5.989170965e-01 -5.989170965e-01 2.14 -9.702374131e-01 -9.702374131e-01 2.16 -1.370017358e+00 -1.370017358e+00 2.18 -1.780643756e+00 -1.780643756e+00 2.20 -2.184569379e+00 -2.184569379e+00 2.22 -2.565462866e+00 -2.565462866e+00 2.24 -2.910271665e+00 -2.910271665e+00 2.26 -3.220673292e+00 -3.220673292e+00 2.28 -3.502065586e+00 -3.502065586e+00 2.30 -3.757956477e+00 -3.757956477e+00 2.32 -3.990699499e+00 -3.990699499e+00 2.34 -4.202231918e+00 -4.202231918e+00 2.36 -4.394327276e+00 -4.394327276e+00 2.38 -4.568413763e+00 -4.568413763e+00 2.40 -4.725268106e+00 -4.725268106e+00 2.42 -4.865081342e+00 -4.865081342e+00 2.44 -4.987700148e+00 -4.987700148e+00 2.46 -5.092836648e+00 -5.092836648e+00 2.48 -5.180150450e+00 -5.180150450e+00 2.50 -5.249252074e+00 -5.249252074e+00 2.52 -5.299638406e+00 -5.299638406e+00 2.54 -5.330777483e+00 -5.330777483e+00 2.56 -5.342227118e+00 -5.342227118e+00 2.58 -5.333818437e+00 -5.333818437e+00 2.60 -5.305810518e+00 -5.305810518e+00 2.62 -5.259107195e+00 -5.259107195e+00 2.64 -5.195397455e+00 -5.195397455e+00 2.66 -5.117032661e+00 -5.117032661e+00 2.68 -5.026539765e+00 -5.026539765e+00 2.70 -4.926067428e+00 -4.926067428e+00 2.72 -4.817087490e+00 -4.817087490e+00 2.74 -4.700489261e+00 -4.700489261e+00 2.76 -4.576856243e+00 -4.576856243e+00 2.78 -4.446726921e+00 -4.446726921e+00 2.80 -4.310718939e+00 -4.310718939e+00 2.82 -4.169541036e+00 -4.169541036e+00 2.84 -4.023964091e+00 -4.023964091e+00 2.86 -3.874813361e+00 -3.874813361e+00 2.88 -3.722926909e+00 -3.722926909e+00 2.90 -3.569063961e+00 -3.569063961e+00 2.92 -3.413790683e+00 -3.413790683e+00 2.94 -3.257421783e+00 -3.257421783e+00 2.96 -3.100019808e+00 -3.100019808e+00 2.98 -2.941426947e+00 -2.941426947e+00 3.00 -2.781267495e+00 -2.781267495e+00 3.02 -2.618885178e+00 -2.618885178e+00 3.04 -2.453148171e+00 -2.453148171e+00 3.06 -2.281999096e+00 -2.281999096e+00 3.08 -2.102073174e+00 -2.102073174e+00 3.10 -1.905665039e+00 -1.905665039e+00 3.12 -1.582151389e+00 -1.582151389e+00 3.14 -1.211754601e+00 -1.211754601e+00 3.16 -1.853557366e+00 -1.853557366e+00 3.18 -4.290634205e+00 -4.290634205e+00 3.20 -8.818893367e+00 -8.818893367e+00 3.22 -1.542302556e+01 -1.542302556e+01 3.24 -2.394987659e+01 -2.394987659e+01 3.26 -3.408442114e+01 -3.408442114e+01 3.28 -4.534049657e+01 -4.534049657e+01 3.30 -5.710329937e+01 -5.710329937e+01 3.32 -6.868811776e+01 -6.868811776e+01 3.34 -7.942690762e+01 -7.942690762e+01 3.36 -8.876630432e+01 -8.876630432e+01 3.38 -9.634041983e+01 -9.634041983e+01 3.40 -1.019872048e+02 -1.019872048e+02 3.42 -1.057121909e+02 -1.057121909e+02 3.44 -1.076298382e+02 -1.076298382e+02 3.46 -1.079069946e+02 -1.079069946e+02 3.48 -1.067270225e+02 -1.067270225e+02 3.50 -1.042700871e+02 -1.042700871e+02 3.52 -1.007081259e+02 -1.007081259e+02 3.54 -9.621184644e+01 -9.621184644e+01 3.56 -9.095497252e+01 -9.095497252e+01 3.58 -8.510966696e+01 -8.510966696e+01 3.60 -7.884238133e+01 -7.884238133e+01 3.62 -7.231016046e+01 -7.231016046e+01 3.64 -6.565803802e+01 -6.565803802e+01 3.66 -5.901728578e+01 -5.901728578e+01 3.68 -5.250358472e+01 -5.250358472e+01 3.70 -4.621653480e+01 -4.621653480e+01 3.72 -4.023840295e+01 -4.023840295e+01 3.74 -3.463469995e+01 -3.463469995e+01 3.76 -2.945480517e+01 -2.945480517e+01 3.78 -2.473252142e+01 -2.473252142e+01 3.80 -2.048754471e+01 -2.048754471e+01 3.82 -1.672693894e+01 -1.672693894e+01 3.84 -1.344644025e+01 -1.344644025e+01 3.86 -1.063266407e+01 -1.063266407e+01 3.88 -8.266925515e+00 -8.266925515e+00 3.90 -6.323674809e+00 -6.323674809e+00 3.92 -4.772307711e+00 -4.772307711e+00 3.94 -3.578520888e+00 -3.578520888e+00 3.96 -2.704271489e+00 -2.704271489e+00 3.98 -2.108126399e+00 -2.108126399e+00 4.00 -1.746182622e+00 -1.746182622e+00 4.02 -1.573061369e+00 -1.573061369e+00 4.04 -1.543085984e+00 -1.543085984e+00 4.06 -1.611249760e+00 -1.611249760e+00 4.08 -1.733802354e+00 -1.733802354e+00 4.10 -1.868972290e+00 -1.868972290e+00 4.12 -1.990419831e+00 -1.990419831e+00 4.14 -2.085028054e+00 -2.085028054e+00 4.16 -2.148625934e+00 -2.148625934e+00 4.18 -2.192036863e+00 -2.192036863e+00 4.20 -2.228331525e+00 -2.228331525e+00 4.22 -2.264219317e+00 -2.264219317e+00 4.24 -2.297955611e+00 -2.297955611e+00 4.26 -2.327345897e+00 -2.327345897e+00 4.28 -2.351423583e+00 -2.351423583e+00 4.30 -2.370868534e+00 -2.370868534e+00 4.32 -2.386527135e+00 -2.386527135e+00 4.34 -2.398961266e+00 -2.398961266e+00 4.36 -2.408334229e+00 -2.408334229e+00 4.38 -2.414659940e+00 -2.414659940e+00 4.40 -2.417994322e+00 -2.417994322e+00 4.42 -2.418435328e+00 -2.418435328e+00 4.44 -2.416134281e+00 -2.416134281e+00 4.46 -2.411236578e+00 -2.411236578e+00 4.48 -2.403882505e+00 -2.403882505e+00 4.50 -2.394196661e+00 -2.394196661e+00 4.52 -2.382289168e+00 -2.382289168e+00 4.54 -2.368267872e+00 -2.368267872e+00 4.56 -2.352239938e+00 -2.352239938e+00 4.58 -2.334313919e+00 -2.334313919e+00 4.60 -2.314596102e+00 -2.314596102e+00 4.62 -2.293193814e+00 -2.293193814e+00 4.64 -2.270212978e+00 -2.270212978e+00 4.66 -2.245756978e+00 -2.245756978e+00 4.68 -2.219929626e+00 -2.219929626e+00 4.70 -2.192831117e+00 -2.192831117e+00 4.72 -2.164560526e+00 -2.164560526e+00 4.74 -2.135213969e+00 -2.135213969e+00 4.76 -2.104885872e+00 -2.104885872e+00 4.78 -2.073667595e+00 -2.073667595e+00 4.80 -2.041647177e+00 -2.041647177e+00 4.82 -2.008909397e+00 -2.008909397e+00 4.84 -1.975537247e+00 -1.975537247e+00 4.86 -1.941608993e+00 -1.941608993e+00 4.88 -1.907199227e+00 -1.907199227e+00 4.90 -1.872380233e+00 -1.872380233e+00 4.92 -1.837220739e+00 -1.837220739e+00 4.94 -1.801784756e+00 -1.801784756e+00 4.96 -1.766131673e+00 -1.766131673e+00 4.98 -1.730316400e+00 -1.730316400e+00 5.00 -1.694390436e+00 -1.694390436e+00 5.02 -1.658400224e+00 -1.658400224e+00 5.04 -1.622391512e+00 -1.622391512e+00 5.06 -1.586409499e+00 -1.586409499e+00 5.08 -1.550497965e+00 -1.550497965e+00 5.10 -1.514695705e+00 -1.514695705e+00 5.12 -1.479035697e+00 -1.479035697e+00 5.14 -1.443546402e+00 -1.443546402e+00 5.16 -1.408245890e+00 -1.408245890e+00 5.18 -1.373150782e+00 -1.373150782e+00 5.20 -1.338276355e+00 -1.338276355e+00 5.22 -1.303640247e+00 -1.303640247e+00 5.24 -1.269253138e+00 -1.269253138e+00 5.26 -1.235139034e+00 -1.235139034e+00 5.28 -1.201330177e+00 -1.201330177e+00 5.30 -1.167852666e+00 -1.167852666e+00 5.32 -1.134731114e+00 -1.134731114e+00 5.34 -1.101983419e+00 -1.101983419e+00 5.36 -1.069614996e+00 -1.069614996e+00 5.38 -1.037624691e+00 -1.037624691e+00 5.40 -1.006009065e+00 -1.006009065e+00 5.42 -9.747626082e-01 -9.747626082e-01 5.44 -9.438746381e-01 -9.438746381e-01 5.46 -9.133576250e-01 -9.133576250e-01 5.48 -8.832406079e-01 -8.832406079e-01 5.50 -8.535479399e-01 -8.535479399e-01 5.52 -8.243050908e-01 -8.243050908e-01 5.54 -7.955069263e-01 -7.955069263e-01 5.56 -7.670895476e-01 -7.670895476e-01 5.58 -7.389075576e-01 -7.389075576e-01 5.60 -7.107783544e-01 -7.107783544e-01 5.62 -6.825496956e-01 -6.825496956e-01 5.64 -6.541974694e-01 -6.541974694e-01 5.66 -6.258246555e-01 -6.258246555e-01 5.68 -5.979783618e-01 -5.979783618e-01 5.70 -5.711809087e-01 -5.711809087e-01 5.72 -5.459005435e-01 -5.459005435e-01 5.74 -5.225929951e-01 -5.225929951e-01 5.76 -5.010976659e-01 -5.010976659e-01 5.78 -4.804869087e-01 -4.804869087e-01 5.80 -4.599694875e-01 -4.599694875e-01 5.82 -4.387764236e-01 -4.387764236e-01 5.84 -4.166156621e-01 -4.166156621e-01 5.86 -3.932529362e-01 -3.932529362e-01 5.88 -3.687848612e-01 -3.687848612e-01 5.90 -3.436625338e-01 -3.436625338e-01 5.92 -3.182515554e-01 -3.182515554e-01 5.94 -2.928660077e-01 -2.928660077e-01 5.96 -2.679353466e-01 -2.679353466e-01 5.98 -2.438805823e-01 -2.438805823e-01 6.00 -2.209903090e-01 -2.209903090e-01