# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PdTaW2 # 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 2024-04-11 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 4.548546428e+02 4.548546428e+02 1.30 4.214666982e+02 4.214666982e+02 1.32 3.905692662e+02 3.905692662e+02 1.34 3.619504347e+02 3.619504347e+02 1.36 3.354211106e+02 3.354211106e+02 1.38 3.108121911e+02 3.108121911e+02 1.40 2.879725877e+02 2.879725877e+02 1.42 2.667672891e+02 2.667672891e+02 1.44 2.470751389e+02 2.470751389e+02 1.46 2.287863864e+02 2.287863864e+02 1.48 2.118001710e+02 2.118001710e+02 1.50 1.960223658e+02 1.960223658e+02 1.52 1.813643369e+02 1.813643369e+02 1.54 1.677428193e+02 1.677428193e+02 1.56 1.550804660e+02 1.550804660e+02 1.58 1.433063021e+02 1.433063021e+02 1.60 1.323555947e+02 1.323555947e+02 1.62 1.221691775e+02 1.221691775e+02 1.64 1.126925576e+02 1.126925576e+02 1.66 1.038750982e+02 1.038750982e+02 1.68 9.566944117e+01 9.566944117e+01 1.70 8.803122424e+01 8.803122424e+01 1.72 8.091906243e+01 8.091906243e+01 1.74 7.429471710e+01 7.429471710e+01 1.76 6.812333980e+01 6.812333980e+01 1.78 6.237363398e+01 6.237363398e+01 1.80 5.701777391e+01 5.701777391e+01 1.82 5.203100997e+01 5.203100997e+01 1.84 4.739102883e+01 4.739102883e+01 1.86 4.307723219e+01 4.307723219e+01 1.88 3.907010145e+01 3.907010145e+01 1.90 3.535074821e+01 3.535074821e+01 1.92 3.190084669e+01 3.190084669e+01 1.94 2.870575641e+01 2.870575641e+01 1.96 2.575001201e+01 2.575001201e+01 1.98 2.302344660e+01 2.302344660e+01 2.00 2.051515674e+01 2.051515674e+01 2.02 1.820661598e+01 1.820661598e+01 2.04 1.608065270e+01 1.608065270e+01 2.06 1.412149153e+01 1.412149153e+01 2.08 1.231472371e+01 1.231472371e+01 2.10 1.064722837e+01 1.064722837e+01 2.12 9.107086743e+00 9.107086743e+00 2.14 7.683522916e+00 7.683522916e+00 2.16 6.366875829e+00 6.366875829e+00 2.18 5.148578897e+00 5.148578897e+00 2.20 4.021115135e+00 4.021115135e+00 2.22 2.977927210e+00 2.977927210e+00 2.24 2.013282818e+00 2.013282818e+00 2.26 1.122112925e+00 1.122112925e+00 2.28 2.998473303e-01 2.998473303e-01 2.30 -4.577306392e-01 -4.577306392e-01 2.32 -1.154596107e+00 -1.154596107e+00 2.34 -1.794555661e+00 -1.794555661e+00 2.36 -2.381283077e+00 -2.381283077e+00 2.38 -2.918324896e+00 -2.918324896e+00 2.40 -3.409086412e+00 -3.409086412e+00 2.42 -3.856809512e+00 -3.856809512e+00 2.44 -4.264551777e+00 -4.264551777e+00 2.46 -4.635171832e+00 -4.635171832e+00 2.48 -4.971320975e+00 -4.971320975e+00 2.50 -5.275438160e+00 -5.275438160e+00 2.52 -5.549746080e+00 -5.549746080e+00 2.54 -5.796249280e+00 -5.796249280e+00 2.56 -6.016738031e+00 -6.016738031e+00 2.58 -6.212721415e+00 -6.212721415e+00 2.60 -6.385538582e+00 -6.385538582e+00 2.62 -6.536603281e+00 -6.536603281e+00 2.64 -6.667198710e+00 -6.667198710e+00 2.66 -6.778466250e+00 -6.778466250e+00 2.68 -6.871466969e+00 -6.871466969e+00 2.70 -6.947346630e+00 -6.947346630e+00 2.72 -7.007210711e+00 -7.007210711e+00 2.74 -7.052092136e+00 -7.052092136e+00 2.76 -7.082578063e+00 -7.082578063e+00 2.78 -7.099032857e+00 -7.099032857e+00 2.80 -7.101882633e+00 -7.101882633e+00 2.82 -7.091605455e+00 -7.091605455e+00 2.84 -7.068633487e+00 -7.068633487e+00 2.86 -7.033333599e+00 -7.033333599e+00 2.88 -6.986151877e+00 -6.986151877e+00 2.90 -6.927624166e+00 -6.927624166e+00 2.92 -6.858375205e+00 -6.858375205e+00 2.94 -6.779115046e+00 -6.779115046e+00 2.96 -6.690629991e+00 -6.690629991e+00 2.98 -6.593766321e+00 -6.593766321e+00 3.00 -6.489406847e+00 -6.489406847e+00 3.02 -6.378733106e+00 -6.378733106e+00 3.04 -6.262704552e+00 -6.262704552e+00 3.06 -6.141912192e+00 -6.141912192e+00 3.08 -6.016885959e+00 -6.016885959e+00 3.10 -5.888066198e+00 -5.888066198e+00 3.12 -5.755785876e+00 -5.755785876e+00 3.14 -5.620265032e+00 -5.620265032e+00 3.16 -5.481652188e+00 -5.481652188e+00 3.18 -5.340087627e+00 -5.340087627e+00 3.20 -5.195649794e+00 -5.195649794e+00 3.22 -5.048372191e+00 -5.048372191e+00 3.24 -4.898274659e+00 -4.898274659e+00 3.26 -4.745393823e+00 -4.745393823e+00 3.28 -4.589810855e+00 -4.589810855e+00 3.30 -4.431675047e+00 -4.431675047e+00 3.32 -4.271222061e+00 -4.271222061e+00 3.34 -4.108785999e+00 -4.108785999e+00 3.36 -3.944804704e+00 -3.944804704e+00 3.38 -3.779817923e+00 -3.779817923e+00 3.40 -3.614458244e+00 -3.614458244e+00 3.42 -3.449434955e+00 -3.449434955e+00 3.44 -3.285511443e+00 -3.285511443e+00 3.46 -3.123477249e+00 -3.123477249e+00 3.48 -2.964116533e+00 -2.964116533e+00 3.50 -2.808175349e+00 -2.808175349e+00 3.52 -2.656330494e+00 -2.656330494e+00 3.54 -2.509162846e+00 -2.509162846e+00 3.56 -2.367137654e+00 -2.367137654e+00 3.58 -2.230593561e+00 -2.230593561e+00 3.60 -2.099741029e+00 -2.099741029e+00 3.62 -1.974669736e+00 -1.974669736e+00 3.64 -1.855363548e+00 -1.855363548e+00 3.66 -1.741720936e+00 -1.741720936e+00 3.68 -1.633578371e+00 -1.633578371e+00 3.70 -1.530734223e+00 -1.530734223e+00 3.72 -1.432970954e+00 -1.432970954e+00 3.74 -1.340073857e+00 -1.340073857e+00 3.76 -1.251845160e+00 -1.251845160e+00 3.78 -1.168112883e+00 -1.168112883e+00 3.80 -1.088734458e+00 -1.088734458e+00 3.82 -1.013595583e+00 -1.013595583e+00 3.84 -9.426052449e-01 -9.426052449e-01 3.86 -8.756880913e-01 -8.756880913e-01 3.88 -8.127755172e-01 -8.127755172e-01 3.90 -7.537967519e-01 -7.537967519e-01 3.92 -6.986710884e-01 -6.986710884e-01 3.94 -6.473020754e-01 -6.473020754e-01 3.96 -5.995741315e-01 -5.995741315e-01 3.98 -5.553516641e-01 -5.553516641e-01 4.00 -5.144804323e-01 -5.144804323e-01 4.02 -4.767906892e-01 -4.767906892e-01 4.04 -4.421014572e-01 -4.421014572e-01 4.06 -4.102252653e-01 -4.102252653e-01 4.08 -3.809727525e-01 -3.809727525e-01 4.10 -3.541566877e-01 -3.541566877e-01 4.12 -3.295949932e-01 -3.295949932e-01 4.14 -3.071130917e-01 -3.071130917e-01 4.16 -2.865449896e-01 -2.865449896e-01 4.18 -2.677335359e-01 -2.677335359e-01 4.20 -2.505302764e-01 -2.505302764e-01 4.22 -2.347950145e-01 -2.347950145e-01 4.24 -2.203953150e-01 -2.203953150e-01 4.26 -2.072061029e-01 -2.072061029e-01 4.28 -1.951094237e-01 -1.951094237e-01 4.30 -1.839943511e-01 -1.839943511e-01 4.32 -1.737570058e-01 -1.737570058e-01 4.34 -1.643006099e-01 -1.643006099e-01 4.36 -1.555353231e-01 -1.555353231e-01 4.38 -1.473788789e-01 -1.473788789e-01 4.40 -1.397561088e-01 -1.397561088e-01 4.42 -1.325986453e-01 -1.325986453e-01 4.44 -1.258447217e-01 -1.258447217e-01 4.46 -1.194389121e-01 -1.194389121e-01 4.48 -1.133318485e-01 -1.133318485e-01 4.50 -1.074799484e-01 -1.074799484e-01 4.52 -1.018451779e-01 -1.018451779e-01 4.54 -9.639487000e-02 -9.639487000e-02 4.56 -9.110160169e-02 -9.110160169e-02 4.58 -8.594312832e-02 -8.594312832e-02 4.60 -8.090235685e-02 -8.090235685e-02 4.62 -7.596733134e-02 -7.596733134e-02 4.64 -7.113119311e-02 -7.113119311e-02 4.66 -6.639207137e-02 -6.639207137e-02 4.68 -6.175285836e-02 -6.175285836e-02 4.70 -5.722082719e-02 -5.722082719e-02 4.72 -5.280706338e-02 -5.280706338e-02 4.74 -4.852570035e-02 -4.852570035e-02 4.76 -4.439297533e-02 -4.439297533e-02 4.78 -4.042614987e-02 -4.042614987e-02 4.80 -3.664236398e-02 -3.664236398e-02 4.82 -3.305751221e-02 -3.305751221e-02 4.84 -2.968522776e-02 -2.968522776e-02 4.86 -2.653606339e-02 -2.653606339e-02 4.88 -2.361692545e-02 -2.361692545e-02 4.90 -2.093079120e-02 -2.093079120e-02 4.92 -1.847670667e-02 -1.847670667e-02 4.94 -1.624979202e-02 -1.624979202e-02 4.96 -1.424205999e-02 -1.424205999e-02 4.98 -1.244320680e-02 -1.244320680e-02 5.00 -1.084078399e-02 -1.084078399e-02 5.02 -9.420869335e-03 -9.420869335e-03 5.04 -8.168692837e-03 -8.168692837e-03 5.06 -7.069184245e-03 -7.069184245e-03 5.08 -6.107425242e-03 -6.107425242e-03 5.10 -5.269001621e-03 -5.269001621e-03 5.12 -4.540259815e-03 -4.540259815e-03 5.14 -3.908477971e-03 -3.908477971e-03 5.16 -3.361964802e-03 -3.361964802e-03 5.18 -2.890100414e-03 -2.890100414e-03 5.20 -2.483332706e-03 -2.483332706e-03 5.22 -2.133141587e-03 -2.133141587e-03 5.24 -1.831981305e-03 -1.831981305e-03 5.26 -1.573209281e-03 -1.573209281e-03 5.28 -1.351007933e-03 -1.351007933e-03 5.30 -1.160304325e-03 -1.160304325e-03 5.32 -9.966910919e-04 -9.966910919e-04 5.34 -8.563509659e-04 -8.563509659e-04 5.36 -7.359863484e-04 -7.359863484e-04 5.38 -6.327547322e-04 -6.327547322e-04 5.40 -5.442102840e-04 -5.442102840e-04 5.42 -4.682515789e-04 -4.682515789e-04 5.44 -4.030752477e-04 -4.030752477e-04 5.46 -3.471351655e-04 -3.471351655e-04 5.48 -2.991067304e-04 -2.991067304e-04 5.50 -2.578557517e-04 -2.578557517e-04 5.52 -2.224114604e-04 -2.224114604e-04 5.54 -1.919431758e-04 -1.919431758e-04 5.56 -1.657401876e-04 -1.657401876e-04 5.58 -1.431944501e-04 -1.431944501e-04 5.60 -1.237857235e-04 -1.237857235e-04 5.62 -1.070688354e-04 -1.070688354e-04 5.64 -9.266277318e-05 -9.266277318e-05 5.66 -8.024135361e-05 -8.024135361e-05 5.68 -6.952524704e-05 -6.952524704e-05 5.70 -6.027516384e-05 -6.027516384e-05 5.72 -5.228603588e-05 -5.228603588e-05 5.74 -4.538204910e-05 -4.538204910e-05 5.76 -3.941240330e-05 -3.941240330e-05 5.78 -3.424769290e-05 -3.424769290e-05 5.80 -2.977681757e-05 -2.977681757e-05 5.82 -2.590434496e-05 -2.590434496e-05 5.84 -2.254825870e-05 -2.254825870e-05 5.86 -1.963803525e-05 -1.963803525e-05 5.88 -1.711300082e-05 -1.711300082e-05 5.90 -1.492092730e-05 -1.492092730e-05 5.92 -1.301683189e-05 -1.301683189e-05 5.94 -1.136195050e-05 -1.136195050e-05 5.96 -9.922859348e-06 -9.922859348e-06 5.98 -8.670723133e-06 -8.670723133e-06 6.00 -7.580651109e-06 -7.580651109e-06