# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Co-Mn # implementation = 2025--Sharifi-H--Cr-Co-Mn--LAMMPS--ipr1 # composition = CoCr2Mn # 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 3.275671937e+02 3.275671937e+02 1.00 3.018075587e+02 3.018075587e+02 1.02 2.778142082e+02 2.778142082e+02 1.04 2.568706601e+02 2.568706601e+02 1.06 2.389188198e+02 2.389188198e+02 1.08 2.232430687e+02 2.232430687e+02 1.10 2.092902280e+02 2.092902280e+02 1.12 1.966394307e+02 1.966394307e+02 1.14 1.849766886e+02 1.849766886e+02 1.16 1.740729225e+02 1.740729225e+02 1.18 1.637653851e+02 1.637653851e+02 1.20 1.539422063e+02 1.539422063e+02 1.22 1.445297369e+02 1.445297369e+02 1.24 1.354823517e+02 1.354823517e+02 1.26 1.267743520e+02 1.267743520e+02 1.28 1.183936476e+02 1.183936476e+02 1.30 1.103369126e+02 1.103369126e+02 1.32 1.026059465e+02 1.026059465e+02 1.34 9.520501164e+01 9.520501164e+01 1.36 8.813895104e+01 8.813895104e+01 1.38 8.141190033e+01 8.141190033e+01 1.40 7.502646997e+01 7.502646997e+01 1.42 6.898328494e+01 6.898328494e+01 1.44 6.328078825e+01 6.328078825e+01 1.46 5.791522614e+01 5.791522614e+01 1.48 5.288076377e+01 5.288076377e+01 1.50 4.816968616e+01 4.816968616e+01 1.52 4.377264724e+01 4.377264724e+01 1.54 3.967894222e+01 3.967894222e+01 1.56 3.587677634e+01 3.587677634e+01 1.58 3.235353763e+01 3.235353763e+01 1.60 2.909605518e+01 2.909605518e+01 1.62 2.609081182e+01 2.609081182e+01 1.64 2.332404009e+01 2.332404009e+01 1.66 2.078183667e+01 2.078183667e+01 1.68 1.845034192e+01 1.845034192e+01 1.70 1.631589389e+01 1.631589389e+01 1.72 1.436515356e+01 1.436515356e+01 1.74 1.258520450e+01 1.258520450e+01 1.76 1.096363096e+01 1.096363096e+01 1.78 9.488587507e+00 9.488587507e+00 1.80 8.148834103e+00 8.148834103e+00 1.82 6.933740311e+00 6.933740311e+00 1.84 5.833293156e+00 5.833293156e+00 1.86 4.838100270e+00 4.838100270e+00 1.88 3.939384284e+00 3.939384284e+00 1.90 3.128971739e+00 3.128971739e+00 1.92 2.399274744e+00 2.399274744e+00 1.94 1.743266701e+00 1.743266701e+00 1.96 1.154457177e+00 1.154457177e+00 1.98 6.268648186e-01 6.268648186e-01 2.00 1.549891511e-01 1.549891511e-01 2.02 -2.662688808e-01 -2.662688808e-01 2.04 -6.417839446e-01 -6.417839446e-01 2.06 -9.760330758e-01 -9.760330758e-01 2.08 -1.273066110e+00 -1.273066110e+00 2.10 -1.536545108e+00 -1.536545108e+00 2.12 -1.769780265e+00 -1.769780265e+00 2.14 -1.975762621e+00 -1.975762621e+00 2.16 -2.157193830e+00 -2.157193830e+00 2.18 -2.316513717e+00 -2.316513717e+00 2.20 -2.455926406e+00 -2.455926406e+00 2.22 -2.577420715e+00 -2.577420715e+00 2.24 -2.682789899e+00 -2.682789899e+00 2.26 -2.773650246e+00 -2.773650246e+00 2.28 -2.851457953e+00 -2.851457953e+00 2.30 -2.917524452e+00 -2.917524452e+00 2.32 -2.973030332e+00 -2.973030332e+00 2.34 -3.019037960e+00 -3.019037960e+00 2.36 -3.056502946e+00 -3.056502946e+00 2.38 -3.086284533e+00 -3.086284533e+00 2.40 -3.109155015e+00 -3.109155015e+00 2.42 -3.125808279e+00 -3.125808279e+00 2.44 -3.136867537e+00 -3.136867537e+00 2.46 -3.142892328e+00 -3.142892328e+00 2.48 -3.144384854e+00 -3.144384854e+00 2.50 -3.141795704e+00 -3.141795704e+00 2.52 -3.135529025e+00 -3.135529025e+00 2.54 -3.125947181e+00 -3.125947181e+00 2.56 -3.113367417e+00 -3.113367417e+00 2.58 -3.098033720e+00 -3.098033720e+00 2.60 -3.080154693e+00 -3.080154693e+00 2.62 -3.059921718e+00 -3.059921718e+00 2.64 -3.037510435e+00 -3.037510435e+00 2.66 -3.013082030e+00 -3.013082030e+00 2.68 -2.986784367e+00 -2.986784367e+00 2.70 -2.958752983e+00 -2.958752983e+00 2.72 -2.929111981e+00 -2.929111981e+00 2.74 -2.897974851e+00 -2.897974851e+00 2.76 -2.865445246e+00 -2.865445246e+00 2.78 -2.831617761e+00 -2.831617761e+00 2.80 -2.796578719e+00 -2.796578719e+00 2.82 -2.760407012e+00 -2.760407012e+00 2.84 -2.723174996e+00 -2.723174996e+00 2.86 -2.684949440e+00 -2.684949440e+00 2.88 -2.645792534e+00 -2.645792534e+00 2.90 -2.605762943e+00 -2.605762943e+00 2.92 -2.564916896e+00 -2.564916896e+00 2.94 -2.523309305e+00 -2.523309305e+00 2.96 -2.480994911e+00 -2.480994911e+00 2.98 -2.438029451e+00 -2.438029451e+00 3.00 -2.394470842e+00 -2.394470842e+00 3.02 -2.350380360e+00 -2.350380360e+00 3.04 -2.305823793e+00 -2.305823793e+00 3.06 -2.260872497e+00 -2.260872497e+00 3.08 -2.215604295e+00 -2.215604295e+00 3.10 -2.170104115e+00 -2.170104115e+00 3.12 -2.124464256e+00 -2.124464256e+00 3.14 -2.078784181e+00 -2.078784181e+00 3.16 -2.033169730e+00 -2.033169730e+00 3.18 -1.987731712e+00 -1.987731712e+00 3.20 -1.942583853e+00 -1.942583853e+00 3.22 -1.897840193e+00 -1.897840193e+00 3.24 -1.853612046e+00 -1.853612046e+00 3.26 -1.810004744e+00 -1.810004744e+00 3.28 -1.767114416e+00 -1.767114416e+00 3.30 -1.725025064e+00 -1.725025064e+00 3.32 -1.683806196e+00 -1.683806196e+00 3.34 -1.643511212e+00 -1.643511212e+00 3.36 -1.604176656e+00 -1.604176656e+00 3.38 -1.565822377e+00 -1.565822377e+00 3.40 -1.528452519e+00 -1.528452519e+00 3.42 -1.492057226e+00 -1.492057226e+00 3.44 -1.456614848e+00 -1.456614848e+00 3.46 -1.422094459e+00 -1.422094459e+00 3.48 -1.388458460e+00 -1.388458460e+00 3.50 -1.355665099e+00 -1.355665099e+00 3.52 -1.323670750e+00 -1.323670750e+00 3.54 -1.292431857e+00 -1.292431857e+00 3.56 -1.261906492e+00 -1.261906492e+00 3.58 -1.232055504e+00 -1.232055504e+00 3.60 -1.202843289e+00 -1.202843289e+00 3.62 -1.174238203e+00 -1.174238203e+00 3.64 -1.146212697e+00 -1.146212697e+00 3.66 -1.118743213e+00 -1.118743213e+00 3.68 -1.091809919e+00 -1.091809919e+00 3.70 -1.065396327e+00 -1.065396327e+00 3.72 -1.039488851e+00 -1.039488851e+00 3.74 -1.014076347e+00 -1.014076347e+00 3.76 -9.891496559e-01 -9.891496559e-01 3.78 -9.647011839e-01 -9.647011839e-01 3.80 -9.407245265e-01 -9.407245265e-01 3.82 -9.172141447e-01 -9.172141447e-01 3.84 -8.941650964e-01 -8.941650964e-01 3.86 -8.715728205e-01 -8.715728205e-01 3.88 -8.494329683e-01 -8.494329683e-01 3.90 -8.277412776e-01 -8.277412776e-01 3.92 -8.064934808e-01 -8.064934808e-01 3.94 -7.856852417e-01 -7.856852417e-01 3.96 -7.653121143e-01 -7.653121143e-01 3.98 -7.453695189e-01 -7.453695189e-01 4.00 -7.258527300e-01 -7.258527300e-01 4.02 -7.067568731e-01 -7.067568731e-01 4.04 -6.880769276e-01 -6.880769276e-01 4.06 -6.698077334e-01 -6.698077334e-01 4.08 -6.519440005e-01 -6.519440005e-01 4.10 -6.344803189e-01 -6.344803189e-01 4.12 -6.174111701e-01 -6.174111701e-01 4.14 -6.007309386e-01 -6.007309386e-01 4.16 -5.844339228e-01 -5.844339228e-01 4.18 -5.685143462e-01 -5.685143462e-01 4.20 -5.529663679e-01 -5.529663679e-01 4.22 -5.377840928e-01 -5.377840928e-01 4.24 -5.229615812e-01 -5.229615812e-01 4.26 -5.084665267e-01 -5.084665267e-01 4.28 -4.937692457e-01 -4.937692457e-01 4.30 -4.774969502e-01 -4.774969502e-01 4.32 -4.594463856e-01 -4.594463856e-01 4.34 -4.452345834e-01 -4.452345834e-01 4.36 -4.327351123e-01 -4.327351123e-01 4.38 -4.205443791e-01 -4.205443791e-01 4.40 -4.086566239e-01 -4.086566239e-01 4.42 -3.970661033e-01 -3.970661033e-01 4.44 -3.857670968e-01 -3.857670968e-01 4.46 -3.747539110e-01 -3.747539110e-01 4.48 -3.640208851e-01 -3.640208851e-01 4.50 -3.535623950e-01 -3.535623950e-01 4.52 -3.433728575e-01 -3.433728575e-01 4.54 -3.334467343e-01 -3.334467343e-01 4.56 -3.237785353e-01 -3.237785353e-01 4.58 -3.143628224e-01 -3.143628224e-01 4.60 -3.051942120e-01 -3.051942120e-01 4.62 -2.962673780e-01 -2.962673780e-01 4.64 -2.875770546e-01 -2.875770546e-01 4.66 -2.791180383e-01 -2.791180383e-01 4.68 -2.708851901e-01 -2.708851901e-01 4.70 -2.628734375e-01 -2.628734375e-01 4.72 -2.550777763e-01 -2.550777763e-01 4.74 -2.474932719e-01 -2.474932719e-01 4.76 -2.401150607e-01 -2.401150607e-01 4.78 -2.329383514e-01 -2.329383514e-01 4.80 -2.259584260e-01 -2.259584260e-01 4.82 -2.191706405e-01 -2.191706405e-01 4.84 -2.125704260e-01 -2.125704260e-01 4.86 -2.061532889e-01 -2.061532889e-01 4.88 -1.999148116e-01 -1.999148116e-01 4.90 -1.938506528e-01 -1.938506528e-01 4.92 -1.873625052e-01 -1.873625052e-01 4.94 -1.731194890e-01 -1.731194890e-01 4.96 -1.342522471e-01 -1.342522471e-01 4.98 -6.038213023e-02 -6.038213023e-02 5.00 -2.511948129e-24 -2.510293608e-24 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 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 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