# 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 = CWZr2 # 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 nan nan 0.98 2.337969185e+03 2.337969185e+03 1.00 1.944580809e+03 1.944580809e+03 1.02 1.630624578e+03 1.630624578e+03 1.04 1.386313023e+03 1.386313023e+03 1.06 1.190189425e+03 1.190189425e+03 1.08 1.029399590e+03 1.029399590e+03 1.10 9.015910532e+02 9.015910532e+02 1.12 7.919718454e+02 7.919718454e+02 1.14 6.883717821e+02 6.883717821e+02 1.16 5.912131083e+02 5.912131083e+02 1.18 5.045329233e+02 5.045329233e+02 1.20 4.281166102e+02 4.281166102e+02 1.22 3.614246353e+02 3.614246353e+02 1.24 3.042647070e+02 3.042647070e+02 1.26 2.550741493e+02 2.550741493e+02 1.28 2.137370214e+02 2.137370214e+02 1.30 1.774932045e+02 1.774932045e+02 1.32 1.463823872e+02 1.463823872e+02 1.34 1.212387957e+02 1.212387957e+02 1.36 1.020347682e+02 1.020347682e+02 1.38 8.819040915e+01 8.819040915e+01 1.40 7.838917125e+01 7.838917125e+01 1.42 7.144396173e+01 7.144396173e+01 1.44 6.653913965e+01 6.653913965e+01 1.46 6.229346639e+01 6.229346639e+01 1.48 5.811513029e+01 5.811513029e+01 1.50 5.405676871e+01 5.405676871e+01 1.52 5.020877638e+01 5.020877638e+01 1.54 4.654113173e+01 4.654113173e+01 1.56 4.283370725e+01 4.283370725e+01 1.58 3.924469665e+01 3.924469665e+01 1.60 3.591128899e+01 3.591128899e+01 1.62 3.297344148e+01 3.297344148e+01 1.64 3.025352204e+01 3.025352204e+01 1.66 2.750920516e+01 2.750920516e+01 1.68 2.482884285e+01 2.482884285e+01 1.70 2.229324967e+01 2.229324967e+01 1.72 1.995114105e+01 1.995114105e+01 1.74 1.770980201e+01 1.770980201e+01 1.76 1.561263180e+01 1.561263180e+01 1.78 1.372370782e+01 1.372370782e+01 1.80 1.208102711e+01 1.208102711e+01 1.82 1.069637958e+01 1.069637958e+01 1.84 9.560448786e+00 9.560448786e+00 1.86 8.651085555e+00 8.651085555e+00 1.88 7.929274297e+00 7.929274297e+00 1.90 7.313831331e+00 7.313831331e+00 1.92 6.800313381e+00 6.800313381e+00 1.94 6.382562993e+00 6.382562993e+00 1.96 5.971345439e+00 5.971345439e+00 1.98 5.527516638e+00 5.527516638e+00 2.00 5.044957644e+00 5.044957644e+00 2.02 4.518866722e+00 4.518866722e+00 2.04 3.946364978e+00 3.946364978e+00 2.06 3.323870121e+00 3.323870121e+00 2.08 2.646502576e+00 2.646502576e+00 2.10 1.929980685e+00 1.929980685e+00 2.12 1.191983862e+00 1.191983862e+00 2.14 4.493459967e-01 4.493459967e-01 2.16 -2.828295714e-01 -2.828295714e-01 2.18 -9.918057971e-01 -9.918057971e-01 2.20 -1.667615281e+00 -1.667615281e+00 2.22 -2.303236442e+00 -2.303236442e+00 2.24 -2.894542217e+00 -2.894542217e+00 2.26 -3.438876540e+00 -3.438876540e+00 2.28 -3.929063918e+00 -3.929063918e+00 2.30 -4.363651797e+00 -4.363651797e+00 2.32 -4.742126935e+00 -4.742126935e+00 2.34 -5.068311910e+00 -5.068311910e+00 2.36 -5.348005329e+00 -5.348005329e+00 2.38 -5.587922005e+00 -5.587922005e+00 2.40 -5.795130008e+00 -5.795130008e+00 2.42 -5.976592914e+00 -5.976592914e+00 2.44 -6.138816149e+00 -6.138816149e+00 2.46 -6.287580444e+00 -6.287580444e+00 2.48 -6.427739950e+00 -6.427739950e+00 2.50 -6.563065368e+00 -6.563065368e+00 2.52 -6.696120090e+00 -6.696120090e+00 2.54 -6.828165680e+00 -6.828165680e+00 2.56 -6.955358149e+00 -6.955358149e+00 2.58 -7.074197436e+00 -7.074197436e+00 2.60 -7.185511697e+00 -7.185511697e+00 2.62 -7.289847377e+00 -7.289847377e+00 2.64 -7.387468829e+00 -7.387468829e+00 2.66 -7.477910648e+00 -7.477910648e+00 2.68 -7.560531832e+00 -7.560531832e+00 2.70 -7.635740925e+00 -7.635740925e+00 2.72 -7.703755302e+00 -7.703755302e+00 2.74 -7.764740618e+00 -7.764740618e+00 2.76 -7.818859408e+00 -7.818859408e+00 2.78 -7.866093485e+00 -7.866093485e+00 2.80 -7.906330053e+00 -7.906330053e+00 2.82 -7.939401094e+00 -7.939401094e+00 2.84 -7.965125718e+00 -7.965125718e+00 2.86 -7.983352199e+00 -7.983352199e+00 2.88 -7.993996516e+00 -7.993996516e+00 2.90 -7.997074450e+00 -7.997074450e+00 2.92 -7.992724825e+00 -7.992724825e+00 2.94 -7.981221999e+00 -7.981221999e+00 2.96 -7.962976447e+00 -7.962976447e+00 2.98 -7.938522963e+00 -7.938522963e+00 3.00 -7.908496789e+00 -7.908496789e+00 3.02 -7.873598729e+00 -7.873598729e+00 3.04 -7.834551033e+00 -7.834551033e+00 3.06 -7.792046585e+00 -7.792046585e+00 3.08 -7.746694525e+00 -7.746694525e+00 3.10 -7.698965976e+00 -7.698965976e+00 3.12 -7.649143916e+00 -7.649143916e+00 3.14 -7.597281339e+00 -7.597281339e+00 3.16 -7.543171702e+00 -7.543171702e+00 3.18 -7.486335182e+00 -7.486335182e+00 3.20 -7.426023407e+00 -7.426023407e+00 3.22 -7.361244204e+00 -7.361244204e+00 3.24 -7.290808831e+00 -7.290808831e+00 3.26 -7.213853192e+00 -7.213853192e+00 3.28 -7.130140748e+00 -7.130140748e+00 3.30 -7.039510095e+00 -7.039510095e+00 3.32 -6.941907086e+00 -6.941907086e+00 3.34 -6.837390756e+00 -6.837390756e+00 3.36 -6.726135948e+00 -6.726135948e+00 3.38 -6.608096328e+00 -6.608096328e+00 3.40 -6.482904089e+00 -6.482904089e+00 3.42 -6.351005207e+00 -6.351005207e+00 3.44 -6.212968343e+00 -6.212968343e+00 3.46 -6.069443917e+00 -6.069443917e+00 3.48 -5.921148467e+00 -5.921148467e+00 3.50 -5.768847196e+00 -5.768847196e+00 3.52 -5.613335358e+00 -5.613335358e+00 3.54 -5.455419135e+00 -5.455419135e+00 3.56 -5.295896685e+00 -5.295896685e+00 3.58 -5.135540018e+00 -5.135540018e+00 3.60 -4.975078310e+00 -4.975078310e+00 3.62 -4.815183212e+00 -4.815183212e+00 3.64 -4.656456623e+00 -4.656456623e+00 3.66 -4.499421258e+00 -4.499421258e+00 3.68 -4.344514294e+00 -4.344514294e+00 3.70 -4.192084176e+00 -4.192084176e+00 3.72 -4.042390581e+00 -4.042390581e+00 3.74 -3.895607420e+00 -3.895607420e+00 3.76 -3.751828595e+00 -3.751828595e+00 3.78 -3.611076192e+00 -3.611076192e+00 3.80 -3.473310642e+00 -3.473310642e+00 3.82 -3.338442384e+00 -3.338442384e+00 3.84 -3.206344465e+00 -3.206344465e+00 3.86 -3.076865550e+00 -3.076865550e+00 3.88 -2.949842802e+00 -2.949842802e+00 3.90 -2.825114129e+00 -2.825114129e+00 3.92 -2.702529357e+00 -2.702529357e+00 3.94 -2.581959956e+00 -2.581959956e+00 3.96 -2.463307040e+00 -2.463307040e+00 3.98 -2.346507434e+00 -2.346507434e+00 4.00 -2.231537724e+00 -2.231537724e+00 4.02 -2.118416271e+00 -2.118416271e+00 4.04 -2.007203288e+00 -2.007203288e+00 4.06 -1.897999121e+00 -1.897999121e+00 4.08 -1.790940966e+00 -1.790940966e+00 4.10 -1.686198294e+00 -1.686198294e+00 4.12 -1.583967281e+00 -1.583967281e+00 4.14 -1.484464559e+00 -1.484464559e+00 4.16 -1.387920624e+00 -1.387920624e+00 4.18 -1.294573175e+00 -1.294573175e+00 4.20 -1.204660688e+00 -1.204660688e+00 4.22 -1.118416449e+00 -1.118416449e+00 4.24 -1.036063252e+00 -1.036063252e+00 4.26 -9.578088922e-01 -9.578088922e-01 4.28 -8.838425781e-01 -8.838425781e-01 4.30 -8.143322883e-01 -8.143322883e-01 4.32 -7.490509259e-01 -7.490509259e-01 4.34 -6.865482461e-01 -6.865482461e-01 4.36 -6.267553683e-01 -6.267553683e-01 4.38 -5.697736322e-01 -5.697736322e-01 4.40 -5.156966050e-01 -5.156966050e-01 4.42 -4.646078804e-01 -4.646078804e-01 4.44 -4.165794277e-01 -4.165794277e-01 4.46 -3.716705179e-01 -3.716705179e-01 4.48 -3.299272214e-01 -3.299272214e-01 4.50 -2.913824535e-01 -2.913824535e-01 4.52 -2.560565146e-01 -2.560565146e-01 4.54 -2.239580617e-01 -2.239580617e-01 4.56 -1.950854278e-01 -1.950854278e-01 4.58 -1.694262707e-01 -1.694262707e-01 4.60 -1.461701766e-01 -1.461701766e-01 4.62 -1.246602671e-01 -1.246602671e-01 4.64 -1.048929812e-01 -1.048929812e-01 4.66 -8.686244582e-02 -8.686244582e-02 4.68 -7.056086581e-02 -7.056086581e-02 4.70 -5.597897554e-02 -5.597897554e-02 4.72 -4.310653457e-02 -4.310653457e-02 4.74 -3.193284763e-02 -3.193284763e-02 4.76 -2.244728975e-02 -2.244728975e-02 4.78 -1.463981726e-02 -1.463981726e-02 4.80 -8.501446418e-03 -8.501446418e-03 4.82 -4.024682845e-03 -4.024682845e-03 4.84 -1.203886612e-03 -1.203886612e-03 4.86 -3.556021261e-05 -3.556021261e-05 4.88 -1.649652533e-15 -1.649652533e-15 4.90 -1.649652533e-15 -1.649652533e-15 4.92 -1.649652533e-15 -1.649652533e-15 4.94 -1.649652533e-15 -1.649652533e-15 4.96 -1.649652533e-15 -1.649652533e-15 4.98 -1.649652533e-15 -1.649652533e-15 5.00 -1.649652533e-15 -1.649652533e-15 5.02 -1.649652533e-15 -1.649652533e-15 5.04 -1.649652533e-15 -1.649652533e-15 5.06 -1.649652533e-15 -1.649652533e-15 5.08 -1.649652533e-15 -1.649652533e-15 5.10 -1.649652533e-15 -1.649652533e-15 5.12 -1.649652533e-15 -1.649652533e-15 5.14 -1.649652533e-15 -1.649652533e-15 5.16 -1.649652533e-15 -1.649652533e-15 5.18 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-1.649652533e-15 5.70 -1.649652533e-15 -1.649652533e-15 5.72 -1.649652533e-15 -1.649652533e-15 5.74 -1.649652533e-15 -1.649652533e-15 5.76 -1.649652533e-15 -1.649652533e-15 5.78 -1.649652533e-15 -1.649652533e-15 5.80 -1.649652533e-15 -1.649652533e-15 5.82 -1.649652533e-15 -1.649652533e-15 5.84 -1.649652533e-15 -1.649652533e-15 5.86 -1.649652533e-15 -1.649652533e-15 5.88 -1.649652533e-15 -1.649652533e-15 5.90 -1.649652533e-15 -1.649652533e-15 5.92 -1.649652533e-15 -1.649652533e-15 5.94 -1.649652533e-15 -1.649652533e-15 5.96 -1.649652533e-15 -1.649652533e-15 5.98 -1.649652533e-15 -1.649652533e-15 6.00 -1.649652533e-15 -1.649652533e-15