# 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 = IdKRb2 # 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 4.115406204e+06 4.115406204e+06 1.42 nan nan 1.44 nan nan 1.46 2.183255450e+06 2.183255450e+06 1.48 1.777448994e+06 1.777448994e+06 1.50 1.450985588e+06 1.450985588e+06 1.52 1.187599425e+06 1.187599425e+06 1.54 9.745100399e+05 9.745100399e+05 1.56 8.016448658e+05 8.016448658e+05 1.58 6.610402524e+05 6.610402524e+05 1.60 5.463814680e+05 5.463814680e+05 1.62 4.526465698e+05 4.526465698e+05 1.64 3.758300486e+05 3.758300486e+05 1.66 3.127286246e+05 3.127286246e+05 1.68 2.607735173e+05 2.607735173e+05 1.70 2.178990228e+05 2.178990228e+05 1.72 1.824400943e+05 1.824400943e+05 1.74 1.530512030e+05 1.530512030e+05 1.76 1.286421163e+05 1.286421163e+05 1.78 1.083275455e+05 1.083275455e+05 1.80 9.138690894e+04 9.138690894e+04 1.82 7.723239405e+04 7.723239405e+04 1.84 6.538320703e+04 6.538320703e+04 1.86 5.544545376e+04 5.544545376e+04 1.88 4.709567599e+04 4.709567599e+04 1.90 4.006775012e+04 4.006775012e+04 1.92 3.414212939e+04 3.414212939e+04 1.94 2.913745639e+04 2.913745639e+04 1.96 2.490361295e+04 2.490361295e+04 1.98 2.131608724e+04 2.131608724e+04 2.00 1.827144394e+04 1.827144394e+04 2.02 1.568352878e+04 1.568352878e+04 2.04 1.348049452e+04 1.348049452e+04 2.06 1.160233097e+04 1.160233097e+04 2.08 9.998819378e+03 9.998819378e+03 2.10 8.627865255e+03 8.627865255e+03 2.12 7.454124878e+03 7.454124878e+03 2.14 6.447865189e+03 6.447865189e+03 2.16 5.584048234e+03 5.584048234e+03 2.18 4.841550512e+03 4.841550512e+03 2.20 4.202524882e+03 4.202524882e+03 2.22 3.651870064e+03 3.651870064e+03 2.24 3.176795901e+03 3.176795901e+03 2.26 2.766442890e+03 2.766442890e+03 2.28 2.411572621e+03 2.411572621e+03 2.30 2.104335259e+03 2.104335259e+03 2.32 1.838039646e+03 1.838039646e+03 2.34 1.606976139e+03 1.606976139e+03 2.36 1.406268425e+03 1.406268425e+03 2.38 1.231745072e+03 1.231745072e+03 2.40 1.079833831e+03 1.079833831e+03 2.42 9.474767093e+02 9.474767093e+02 2.44 8.320381682e+02 8.320381682e+02 2.46 7.312576889e+02 7.312576889e+02 2.48 6.431905335e+02 6.431905335e+02 2.50 5.661624272e+02 5.661624272e+02 2.52 4.987276572e+02 4.987276572e+02 2.54 4.396381361e+02 4.396381361e+02 2.56 3.878159285e+02 3.878159285e+02 2.58 3.423283360e+02 3.423283360e+02 2.60 3.023671371e+02 3.023671371e+02 2.62 2.672326475e+02 2.672326475e+02 2.64 2.363181605e+02 2.363181605e+02 2.66 2.090944255e+02 2.090944255e+02 2.68 1.851024639e+02 1.851024639e+02 2.70 1.639427345e+02 1.639427345e+02 2.72 1.452672674e+02 1.452672674e+02 2.74 1.287727005e+02 1.287727005e+02 2.76 1.141946249e+02 1.141946249e+02 2.78 1.013017262e+02 1.013017262e+02 2.80 8.989127398e+01 8.989127398e+01 2.82 7.978636212e+01 7.978636212e+01 2.84 7.083199311e+01 7.083199311e+01 2.86 6.289209903e+01 6.289209903e+01 2.88 5.584797918e+01 5.584797918e+01 2.90 4.959523856e+01 4.959523856e+01 2.92 4.404292762e+01 4.404292762e+01 2.94 3.910889733e+01 3.910889733e+01 2.96 3.472206578e+01 3.472206578e+01 2.98 3.081983408e+01 3.081983408e+01 3.00 2.734703294e+01 2.734703294e+01 3.02 2.425500562e+01 2.425500562e+01 3.04 2.150080900e+01 2.150080900e+01 3.06 1.904648902e+01 1.904648902e+01 3.08 1.685851568e+01 1.685851568e+01 3.10 1.490730977e+01 1.490730977e+01 3.12 1.316664198e+01 1.316664198e+01 3.14 1.161329913e+01 1.161329913e+01 3.16 1.022670657e+01 1.022670657e+01 3.18 8.988560977e+00 8.988560977e+00 3.20 7.882700165e+00 7.882700165e+00 3.22 6.894896137e+00 6.894896137e+00 3.24 6.012414199e+00 6.012414199e+00 3.26 5.223947769e+00 5.223947769e+00 3.28 4.519453495e+00 4.519453495e+00 3.30 3.890004756e+00 3.890004756e+00 3.32 3.327859045e+00 3.327859045e+00 3.34 2.825684923e+00 2.825684923e+00 3.36 2.377251556e+00 2.377251556e+00 3.38 1.976963042e+00 1.976963042e+00 3.40 1.619830976e+00 1.619830976e+00 3.42 1.301405106e+00 1.301405106e+00 3.44 1.017711365e+00 1.017711365e+00 3.46 7.651977574e-01 7.651977574e-01 3.48 5.406849550e-01 5.406849550e-01 3.50 3.413259101e-01 3.413259101e-01 3.52 1.645814293e-01 1.645814293e-01 3.54 8.150425018e-03 8.150425018e-03 3.56 -1.300294557e-01 -1.300294557e-01 3.58 -2.518112489e-01 -2.518112489e-01 3.60 -3.588643835e-01 -3.588643835e-01 3.62 -4.526944905e-01 -4.526944905e-01 3.64 -5.346607948e-01 -5.346607948e-01 3.66 -6.059913768e-01 -6.059913768e-01 3.68 -6.678870578e-01 -6.678870578e-01 3.70 -7.212391058e-01 -7.212391058e-01 3.72 -7.669484979e-01 -7.669484979e-01 3.74 -8.058564379e-01 -8.058564379e-01 3.76 -8.388022303e-01 -8.388022303e-01 3.78 -8.665295115e-01 -8.665295115e-01 3.80 -8.894236850e-01 -8.894236850e-01 3.82 -9.080445805e-01 -9.080445805e-01 3.84 -9.228955154e-01 -9.228955154e-01 3.86 -9.344281387e-01 -9.344281387e-01 3.88 -9.430468430e-01 -9.430468430e-01 3.90 -9.491128024e-01 -9.491128024e-01 3.92 -9.529476905e-01 -9.529476905e-01 3.94 -9.548304868e-01 -9.548304868e-01 3.96 -9.550069528e-01 -9.550069528e-01 3.98 -9.537175114e-01 -9.537175114e-01 4.00 -9.511573555e-01 -9.511573555e-01 4.02 -9.474972799e-01 -9.474972799e-01 4.04 -9.428860268e-01 -9.428860268e-01 4.06 -9.374523639e-01 -9.374523639e-01 4.08 -9.313085001e-01 -9.313085001e-01 4.10 -9.245504881e-01 -9.245504881e-01 4.12 -9.172606738e-01 -9.172606738e-01 4.14 -9.095093993e-01 -9.095093993e-01 4.16 -9.013565662e-01 -9.013565662e-01 4.18 -8.928522012e-01 -8.928522012e-01 4.20 -8.840403013e-01 -8.840403013e-01 4.22 -8.749576272e-01 -8.749576272e-01 4.24 -8.656352190e-01 -8.656352190e-01 4.26 -8.560994924e-01 -8.560994924e-01 4.28 -8.463730329e-01 -8.463730329e-01 4.30 -8.364752815e-01 -8.364752815e-01 4.32 -8.264298627e-01 -8.264298627e-01 4.34 -8.162935655e-01 -8.162935655e-01 4.36 -8.060197966e-01 -8.060197966e-01 4.38 -7.956221341e-01 -7.956221341e-01 4.40 -7.851128811e-01 -7.851128811e-01 4.42 -7.745033005e-01 -7.745033005e-01 4.44 -7.638038056e-01 -7.638038056e-01 4.46 -7.530241089e-01 -7.530241089e-01 4.48 -7.421733364e-01 -7.421733364e-01 4.50 -7.314412696e-01 -7.314412696e-01 4.52 -7.206813315e-01 -7.206813315e-01 4.54 -7.098307764e-01 -7.098307764e-01 4.56 -6.989044458e-01 -6.989044458e-01 4.58 -6.879157941e-01 -6.879157941e-01 4.60 -6.768770240e-01 -6.768770240e-01 4.62 -6.657992125e-01 -6.657992125e-01 4.64 -6.546924269e-01 -6.546924269e-01 4.66 -6.435658325e-01 -6.435658325e-01 4.68 -6.324277917e-01 -6.324277917e-01 4.70 -6.212859554e-01 -6.212859554e-01 4.72 -6.101473478e-01 -6.101473478e-01 4.74 -5.990184431e-01 -5.990184431e-01 4.76 -5.879052370e-01 -5.879052370e-01 4.78 -5.768128265e-01 -5.768128265e-01 4.80 -5.657468031e-01 -5.657468031e-01 4.82 -5.547122756e-01 -5.547122756e-01 4.84 -5.437138174e-01 -5.437138174e-01 4.86 -5.327559813e-01 -5.327559813e-01 4.88 -5.218430409e-01 -5.218430409e-01 4.90 -5.109791269e-01 -5.109791269e-01 4.92 -5.001682549e-01 -5.001682549e-01 4.94 -4.894143484e-01 -4.894143484e-01 4.96 -4.787205793e-01 -4.787205793e-01 4.98 -4.680893119e-01 -4.680893119e-01 5.00 -4.575267439e-01 -4.575267439e-01 5.02 -4.470365501e-01 -4.470365501e-01 5.04 -4.366223751e-01 -4.366223751e-01 5.06 -4.262878356e-01 -4.262878356e-01 5.08 -4.160365191e-01 -4.160365191e-01 5.10 -4.058719819e-01 -4.058719819e-01 5.12 -3.957977443e-01 -3.957977443e-01 5.14 -3.858172842e-01 -3.858172842e-01 5.16 -3.759340304e-01 -3.759340304e-01 5.18 -3.661508254e-01 -3.661508254e-01 5.20 -3.564710117e-01 -3.564710117e-01 5.22 -3.468984446e-01 -3.468984446e-01 5.24 -3.374362535e-01 -3.374362535e-01 5.26 -3.280874742e-01 -3.280874742e-01 5.28 -3.188550398e-01 -3.188550398e-01 5.30 -3.097518455e-01 -3.097518455e-01 5.32 -3.007762614e-01 -3.007762614e-01 5.34 -2.919225986e-01 -2.919225986e-01 5.36 -2.831936193e-01 -2.831936193e-01 5.38 -2.745919151e-01 -2.745919151e-01 5.40 -2.661199066e-01 -2.661199066e-01 5.42 -2.577798436e-01 -2.577798436e-01 5.44 -2.495738074e-01 -2.495738074e-01 5.46 -2.415037122e-01 -2.415037122e-01 5.48 -2.335713089e-01 -2.335713089e-01 5.50 -2.257781885e-01 -2.257781885e-01 5.52 -2.181257872e-01 -2.181257872e-01 5.54 -2.106153910e-01 -2.106153910e-01 5.56 -2.032481416e-01 -2.032481416e-01 5.58 -1.960250421e-01 -1.960250421e-01 5.60 -1.889469632e-01 -1.889469632e-01 5.62 -1.820146492e-01 -1.820146492e-01 5.64 -1.752287243e-01 -1.752287243e-01 5.66 -1.685896981e-01 -1.685896981e-01 5.68 -1.620979715e-01 -1.620979715e-01 5.70 -1.557538417e-01 -1.557538417e-01 5.72 -1.495575066e-01 -1.495575066e-01 5.74 -1.435090694e-01 -1.435090694e-01 5.76 -1.376085413e-01 -1.376085413e-01 5.78 -1.318558449e-01 -1.318558449e-01 5.80 -1.262508155e-01 -1.262508155e-01 5.82 -1.207932030e-01 -1.207932030e-01 5.84 -1.154826718e-01 -1.154826718e-01 5.86 -1.103188013e-01 -1.103188013e-01 5.88 -1.053010849e-01 -1.053010849e-01 5.90 -1.004289283e-01 -1.004289283e-01 5.92 -9.570164825e-02 -9.570164825e-02 5.94 -9.111847011e-02 -9.111847011e-02 5.96 -8.667852516e-02 -8.667852516e-02 5.98 -8.238084794e-02 -8.238084794e-02 6.00 -7.822437339e-02 -7.822437339e-02