# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = IdKNa2 # 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 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 9.827965593e+04 9.827965593e+04 1.42 8.042923374e+04 8.042923374e+04 1.44 6.600283018e+04 6.600283018e+04 1.46 5.430950717e+04 5.430950717e+04 1.48 4.480448463e+04 4.480448463e+04 1.50 3.705674324e+04 3.705674324e+04 1.52 3.072436919e+04 3.072436919e+04 1.54 2.553537069e+04 2.553537069e+04 1.56 2.127237897e+04 2.127237897e+04 1.58 1.776138287e+04 1.776138287e+04 1.60 1.486278331e+04 1.486278331e+04 1.62 1.246408406e+04 1.246408406e+04 1.64 1.047448754e+04 1.047448754e+04 1.66 8.820537548e+03 8.820537548e+03 1.68 7.442655122e+03 7.442655122e+03 1.70 6.292250632e+03 6.292250632e+03 1.72 5.329770965e+03 5.329770965e+03 1.74 4.522884111e+03 4.522884111e+03 1.76 3.845110872e+03 3.845110872e+03 1.78 3.274677369e+03 3.274677369e+03 1.80 2.793668551e+03 2.793668551e+03 1.82 2.387335199e+03 2.387335199e+03 1.84 2.043444051e+03 2.043444051e+03 1.86 1.751888575e+03 1.751888575e+03 1.88 1.504274243e+03 1.504274243e+03 1.90 1.293624582e+03 1.293624582e+03 1.92 1.114124463e+03 1.114124463e+03 1.94 9.609148469e+02 9.609148469e+02 1.96 8.299357063e+02 8.299357063e+02 1.98 7.177963931e+02 7.177963931e+02 2.00 6.216379094e+02 6.216379094e+02 2.02 5.390633165e+02 5.390633165e+02 2.04 4.680430553e+02 4.680430553e+02 2.06 4.068717419e+02 4.068717419e+02 2.08 3.541091696e+02 3.541091696e+02 2.10 3.085364652e+02 3.085364652e+02 2.12 2.691208398e+02 2.691208398e+02 2.14 2.349884148e+02 2.349884148e+02 2.16 2.053880267e+02 2.053880267e+02 2.18 1.796844268e+02 1.796844268e+02 2.20 1.573361269e+02 1.573361269e+02 2.22 1.378803806e+02 1.378803806e+02 2.24 1.209213155e+02 1.209213155e+02 2.26 1.061204515e+02 1.061204515e+02 2.28 9.318773971e+01 9.318773971e+01 2.30 8.187483564e+01 8.187483564e+01 2.32 7.196803948e+01 7.196803948e+01 2.34 6.328151421e+01 6.328151421e+01 2.36 5.565602852e+01 5.565602852e+01 2.38 4.895452480e+01 4.895452480e+01 2.40 4.305885226e+01 4.305885226e+01 2.42 3.786679651e+01 3.786679651e+01 2.44 3.328982970e+01 3.328982970e+01 2.46 2.925121934e+01 2.925121934e+01 2.48 2.568439360e+01 2.568439360e+01 2.50 2.253200199e+01 2.253200199e+01 2.52 1.974292947e+01 1.974292947e+01 2.54 1.727348207e+01 1.727348207e+01 2.56 1.508563033e+01 1.508563033e+01 2.58 1.314645792e+01 1.314645792e+01 2.60 1.142565004e+01 1.142565004e+01 2.62 9.897790937e+00 9.897790937e+00 2.64 8.540666178e+00 8.540666178e+00 2.66 7.334565740e+00 7.334565740e+00 2.68 6.262291443e+00 6.262291443e+00 2.70 5.308333520e+00 5.308333520e+00 2.72 4.459598170e+00 4.459598170e+00 2.74 3.704394278e+00 3.704394278e+00 2.76 3.032461737e+00 3.032461737e+00 2.78 2.434577149e+00 2.434577149e+00 2.80 1.902365249e+00 1.902365249e+00 2.82 1.428586758e+00 1.428586758e+00 2.84 1.006978087e+00 1.006978087e+00 2.86 6.319078538e-01 6.319078538e-01 2.88 2.984933548e-01 2.984933548e-01 2.90 2.185661065e-03 2.185661065e-03 2.92 -2.609060918e-01 -2.609060918e-01 2.94 -4.950575818e-01 -4.950575818e-01 2.96 -7.025968404e-01 -7.025968404e-01 2.98 -8.861859317e-01 -8.861859317e-01 3.00 -1.048299091e+00 -1.048299091e+00 3.02 -1.191139120e+00 -1.191139120e+00 3.04 -1.316667173e+00 -1.316667173e+00 3.06 -1.426656526e+00 -1.426656526e+00 3.08 -1.522686191e+00 -1.522686191e+00 3.10 -1.606088123e+00 -1.606088123e+00 3.12 -1.678109125e+00 -1.678109125e+00 3.14 -1.739862905e+00 -1.739862905e+00 3.16 -1.792344986e+00 -1.792344986e+00 3.18 -1.836481386e+00 -1.836481386e+00 3.20 -1.873067214e+00 -1.873067214e+00 3.22 -1.902762483e+00 -1.902762483e+00 3.24 -1.926261936e+00 -1.926261936e+00 3.26 -1.944132964e+00 -1.944132964e+00 3.28 -1.956840168e+00 -1.956840168e+00 3.30 -1.964856431e+00 -1.964856431e+00 3.32 -1.968607896e+00 -1.968607896e+00 3.34 -1.968479376e+00 -1.968479376e+00 3.36 -1.964819173e+00 -1.964819173e+00 3.38 -1.957943367e+00 -1.957943367e+00 3.40 -1.948139623e+00 -1.948139623e+00 3.42 -1.935670396e+00 -1.935670396e+00 3.44 -1.920776403e+00 -1.920776403e+00 3.46 -1.903679172e+00 -1.903679172e+00 3.48 -1.884611349e+00 -1.884611349e+00 3.50 -1.863742307e+00 -1.863742307e+00 3.52 -1.841229390e+00 -1.841229390e+00 3.54 -1.817408617e+00 -1.817408617e+00 3.56 -1.792333121e+00 -1.792333121e+00 3.58 -1.766028512e+00 -1.766028512e+00 3.60 -1.738641628e+00 -1.738641628e+00 3.62 -1.710310157e+00 -1.710310157e+00 3.64 -1.681163462e+00 -1.681163462e+00 3.66 -1.651323260e+00 -1.651323260e+00 3.68 -1.620904153e+00 -1.620904153e+00 3.70 -1.590016659e+00 -1.590016659e+00 3.72 -1.558762744e+00 -1.558762744e+00 3.74 -1.527234439e+00 -1.527234439e+00 3.76 -1.495521168e+00 -1.495521168e+00 3.78 -1.463706270e+00 -1.463706270e+00 3.80 -1.431867269e+00 -1.431867269e+00 3.82 -1.400075908e+00 -1.400075908e+00 3.84 -1.368398186e+00 -1.368398186e+00 3.86 -1.336894395e+00 -1.336894395e+00 3.88 -1.305619177e+00 -1.305619177e+00 3.90 -1.274621612e+00 -1.274621612e+00 3.92 -1.243945335e+00 -1.243945335e+00 3.94 -1.213628696e+00 -1.213628696e+00 3.96 -1.183727588e+00 -1.183727588e+00 3.98 -1.154340671e+00 -1.154340671e+00 4.00 -1.125375356e+00 -1.125375356e+00 4.02 -1.096854823e+00 -1.096854823e+00 4.04 -1.068798353e+00 -1.068798353e+00 4.06 -1.041220628e+00 -1.041220628e+00 4.08 -1.014132712e+00 -1.014132712e+00 4.10 -9.875424698e-01 -9.875424698e-01 4.12 -9.614549755e-01 -9.614549755e-01 4.14 -9.358729116e-01 -9.358729116e-01 4.16 -9.107969487e-01 -9.107969487e-01 4.18 -8.862260990e-01 -8.862260990e-01 4.20 -8.621580417e-01 -8.621580417e-01 4.22 -8.385894144e-01 -8.385894144e-01 4.24 -8.155160693e-01 -8.155160693e-01 4.26 -7.929332935e-01 -7.929332935e-01 4.28 -7.708359919e-01 -7.708359919e-01 4.30 -7.492188350e-01 -7.492188350e-01 4.32 -7.280831170e-01 -7.280831170e-01 4.34 -7.074653190e-01 -7.074653190e-01 4.36 -6.873002185e-01 -6.873002185e-01 4.38 -6.675841244e-01 -6.675841244e-01 4.40 -6.483131734e-01 -6.483131734e-01 4.42 -6.294833408e-01 -6.294833408e-01 4.44 -6.110904424e-01 -6.110904424e-01 4.46 -5.931301254e-01 -5.931301254e-01 4.48 -5.755978511e-01 -5.755978511e-01 4.50 -5.585755779e-01 -5.585755779e-01 4.52 -5.419834750e-01 -5.419834750e-01 4.54 -5.257826933e-01 -5.257826933e-01 4.56 -5.099712668e-01 -5.099712668e-01 4.58 -4.945521552e-01 -4.945521552e-01 4.60 -4.795161147e-01 -4.795161147e-01 4.62 -4.648589056e-01 -4.648589056e-01 4.64 -4.505757695e-01 -4.505757695e-01 4.66 -4.366613027e-01 -4.366613027e-01 4.68 -4.231095143e-01 -4.231095143e-01 4.70 -4.099138858e-01 -4.099138858e-01 4.72 -3.970674306e-01 -3.970674306e-01 4.74 -3.845627549e-01 -3.845627549e-01 4.76 -3.723921176e-01 -3.723921176e-01 4.78 -3.605477378e-01 -3.605477378e-01 4.80 -3.490211476e-01 -3.490211476e-01 4.82 -3.378038233e-01 -3.378038233e-01 4.84 -3.268871451e-01 -3.268871451e-01 4.86 -3.162626247e-01 -3.162626247e-01 4.88 -3.059216634e-01 -3.059216634e-01 4.90 -2.958557050e-01 -2.958557050e-01 4.92 -2.860562834e-01 -2.860562834e-01 4.94 -2.765150657e-01 -2.765150657e-01 4.96 -2.672235226e-01 -2.672235226e-01 4.98 -2.581724903e-01 -2.581724903e-01 5.00 -2.493560888e-01 -2.493560888e-01 5.02 -2.407668651e-01 -2.407668651e-01 5.04 -2.323976656e-01 -2.323976656e-01 5.06 -2.242416567e-01 -2.242416567e-01 5.08 -2.162923415e-01 -2.162923415e-01 5.10 -2.085435729e-01 -2.085435729e-01 5.12 -2.009895620e-01 -2.009895620e-01 5.14 -1.936248835e-01 -1.936248835e-01 5.16 -1.864444765e-01 -1.864444765e-01 5.18 -1.794436421e-01 -1.794436421e-01 5.20 -1.726180382e-01 -1.726180382e-01 5.22 -1.659636699e-01 -1.659636699e-01 5.24 -1.594768780e-01 -1.594768780e-01 5.26 -1.531543249e-01 -1.531543249e-01 5.28 -1.469929773e-01 -1.469929773e-01 5.30 -1.410001607e-01 -1.410001607e-01 5.32 -1.351690595e-01 -1.351690595e-01 5.34 -1.294891675e-01 -1.294891675e-01 5.36 -1.239587810e-01 -1.239587810e-01 5.38 -1.185763572e-01 -1.185763572e-01 5.40 -1.133404935e-01 -1.133404935e-01 5.42 -1.082499054e-01 -1.082499054e-01 5.44 -1.033034042e-01 -1.033034042e-01 5.46 -9.849987568e-02 -9.849987568e-02 5.48 -9.383825826e-02 -9.383825826e-02 5.50 -8.931752177e-02 -8.931752177e-02 5.52 -8.493664740e-02 -8.493664740e-02 5.54 -8.069460838e-02 -8.069460838e-02 5.56 -7.659035183e-02 -7.659035183e-02 5.58 -7.262278198e-02 -7.262278198e-02 5.60 -6.883479264e-02 -6.883479264e-02 5.62 -6.533490242e-02 -6.533490242e-02 5.64 -6.194455882e-02 -6.194455882e-02 5.66 -5.866458877e-02 -5.866458877e-02 5.68 -5.549554852e-02 -5.549554852e-02 5.70 -5.243771190e-02 -5.243771190e-02 5.72 -4.949107624e-02 -4.949107624e-02 5.74 -4.665536961e-02 -4.665536961e-02 5.76 -4.393005928e-02 -4.393005928e-02 5.78 -4.131436128e-02 -4.131436128e-02 5.80 -3.880725112e-02 -3.880725112e-02 5.82 -3.640747531e-02 -3.640747531e-02 5.84 -3.411356387e-02 -3.411356387e-02 5.86 -3.192384344e-02 -3.192384344e-02 5.88 -2.983645116e-02 -2.983645116e-02 5.90 -2.784934890e-02 -2.784934890e-02 5.92 -2.596033801e-02 -2.596033801e-02 5.94 -2.416707428e-02 -2.416707428e-02 5.96 -2.246708309e-02 -2.246708309e-02 5.98 -2.085777461e-02 -2.085777461e-02 6.00 -1.933645898e-02 -1.933645898e-02