# 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 = PbTaZr2 # 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 4.860847304e+02 4.860847304e+02 1.30 4.543123463e+02 4.543123463e+02 1.32 4.247379487e+02 4.247379487e+02 1.34 3.971884632e+02 3.971884632e+02 1.36 3.715059567e+02 3.715059567e+02 1.38 3.475470704e+02 3.475470704e+02 1.40 3.251823263e+02 3.251823263e+02 1.42 3.042953904e+02 3.042953904e+02 1.44 2.847819595e+02 2.847819595e+02 1.46 2.665476990e+02 2.665476990e+02 1.48 2.495057776e+02 2.495057776e+02 1.50 2.335750541e+02 2.335750541e+02 1.52 2.186791632e+02 2.186791632e+02 1.54 2.047459340e+02 2.047459340e+02 1.56 1.917071993e+02 1.917071993e+02 1.58 1.794988658e+02 1.794988658e+02 1.60 1.680612628e+02 1.680612628e+02 1.62 1.573394518e+02 1.573394518e+02 1.64 1.472834257e+02 1.472834257e+02 1.66 1.378479471e+02 1.378479471e+02 1.68 1.289921178e+02 1.289921178e+02 1.70 1.206787525e+02 1.206787525e+02 1.72 1.128736072e+02 1.128736072e+02 1.74 1.055446863e+02 1.055446863e+02 1.76 9.866179917e+01 9.866179917e+01 1.78 9.219640426e+01 9.219640426e+01 1.80 8.612163998e+01 8.612163998e+01 1.82 8.041238125e+01 8.041238125e+01 1.84 7.504533601e+01 7.504533601e+01 1.86 6.999911524e+01 6.999911524e+01 1.88 6.525414103e+01 6.525414103e+01 1.90 6.079238055e+01 6.079238055e+01 1.92 5.659702073e+01 5.659702073e+01 1.94 5.265212137e+01 5.265212137e+01 1.96 4.894244474e+01 4.894244474e+01 1.98 4.545337849e+01 4.545337849e+01 2.00 4.217099476e+01 4.217099476e+01 2.02 3.908347260e+01 3.908347260e+01 2.04 3.618143589e+01 3.618143589e+01 2.06 3.345517445e+01 3.345517445e+01 2.08 3.089722391e+01 3.089722391e+01 2.10 2.849715847e+01 2.849715847e+01 2.12 2.624532066e+01 2.624532066e+01 2.14 2.413283201e+01 2.413283201e+01 2.16 2.215145985e+01 2.215145985e+01 2.18 2.029349749e+01 2.029349749e+01 2.20 1.855169230e+01 1.855169230e+01 2.22 1.691918654e+01 1.691918654e+01 2.24 1.538948829e+01 1.538948829e+01 2.26 1.395645920e+01 1.395645920e+01 2.28 1.261429373e+01 1.261429373e+01 2.30 1.135753076e+01 1.135753076e+01 2.32 1.018101893e+01 1.018101893e+01 2.34 9.079883337e+00 9.079883337e+00 2.36 8.049498940e+00 8.049498940e+00 2.38 7.085468020e+00 7.085468020e+00 2.40 6.183613023e+00 6.183613023e+00 2.42 5.339974088e+00 5.339974088e+00 2.44 4.550824199e+00 4.550824199e+00 2.46 3.812675030e+00 3.812675030e+00 2.48 3.122289407e+00 3.122289407e+00 2.50 2.476686710e+00 2.476686710e+00 2.52 1.873136656e+00 1.873136656e+00 2.54 1.309139484e+00 1.309139484e+00 2.56 7.823968554e-01 7.823968554e-01 2.58 2.907810447e-01 2.907810447e-01 2.60 -1.676918262e-01 -1.676918262e-01 2.62 -5.948818466e-01 -5.948818466e-01 2.64 -9.925452919e-01 -9.925452919e-01 2.66 -1.362341487e+00 -1.362341487e+00 2.68 -1.705847473e+00 -1.705847473e+00 2.70 -2.024564796e+00 -2.024564796e+00 2.72 -2.319924574e+00 -2.319924574e+00 2.74 -2.593289462e+00 -2.593289462e+00 2.76 -2.845952829e+00 -2.845952829e+00 2.78 -3.079134000e+00 -3.079134000e+00 2.80 -3.293985957e+00 -3.293985957e+00 2.82 -3.491579035e+00 -3.491579035e+00 2.84 -3.672861198e+00 -3.672861198e+00 2.86 -3.838788821e+00 -3.838788821e+00 2.88 -3.990382375e+00 -3.990382375e+00 2.90 -4.128429419e+00 -4.128429419e+00 2.92 -4.253669370e+00 -4.253669370e+00 2.94 -4.366817606e+00 -4.366817606e+00 2.96 -4.468566279e+00 -4.468566279e+00 2.98 -4.559583869e+00 -4.559583869e+00 3.00 -4.640513701e+00 -4.640513701e+00 3.02 -4.711971014e+00 -4.711971014e+00 3.04 -4.774467170e+00 -4.774467170e+00 3.06 -4.828254979e+00 -4.828254979e+00 3.08 -4.873492287e+00 -4.873492287e+00 3.10 -4.910376357e+00 -4.910376357e+00 3.12 -4.939130114e+00 -4.939130114e+00 3.14 -4.960006900e+00 -4.960006900e+00 3.16 -4.973267866e+00 -4.973267866e+00 3.18 -4.979190548e+00 -4.979190548e+00 3.20 -4.978062379e+00 -4.978062379e+00 3.22 -4.970178820e+00 -4.970178820e+00 3.24 -4.955843209e+00 -4.955843209e+00 3.26 -4.935368403e+00 -4.935368403e+00 3.28 -4.909079343e+00 -4.909079343e+00 3.30 -4.877314875e+00 -4.877314875e+00 3.32 -4.840426960e+00 -4.840426960e+00 3.34 -4.798776228e+00 -4.798776228e+00 3.36 -4.752724223e+00 -4.752724223e+00 3.38 -4.702623983e+00 -4.702623983e+00 3.40 -4.648809772e+00 -4.648809772e+00 3.42 -4.591596411e+00 -4.591596411e+00 3.44 -4.531266432e+00 -4.531266432e+00 3.46 -4.468076037e+00 -4.468076037e+00 3.48 -4.402254669e+00 -4.402254669e+00 3.50 -4.334007468e+00 -4.334007468e+00 3.52 -4.263518187e+00 -4.263518187e+00 3.54 -4.190952255e+00 -4.190952255e+00 3.56 -4.116459939e+00 -4.116459939e+00 3.58 -4.040179700e+00 -4.040179700e+00 3.60 -3.962241890e+00 -3.962241890e+00 3.62 -3.882772870e+00 -3.882772870e+00 3.64 -3.801899572e+00 -3.801899572e+00 3.66 -3.719757740e+00 -3.719757740e+00 3.68 -3.636517207e+00 -3.636517207e+00 3.70 -3.552320576e+00 -3.552320576e+00 3.72 -3.467325057e+00 -3.467325057e+00 3.74 -3.381717312e+00 -3.381717312e+00 3.76 -3.295714829e+00 -3.295714829e+00 3.78 -3.209565802e+00 -3.209565802e+00 3.80 -3.123547001e+00 -3.123547001e+00 3.82 -3.037959236e+00 -3.037959236e+00 3.84 -2.953120143e+00 -2.953120143e+00 3.86 -2.869353832e+00 -2.869353832e+00 3.88 -2.786975440e+00 -2.786975440e+00 3.90 -2.706280107e+00 -2.706280107e+00 3.92 -2.627529456e+00 -2.627529456e+00 3.94 -2.550955436e+00 -2.550955436e+00 3.96 -2.476727564e+00 -2.476727564e+00 3.98 -2.404965754e+00 -2.404965754e+00 4.00 -2.335735693e+00 -2.335735693e+00 4.02 -2.269052584e+00 -2.269052584e+00 4.04 -2.204887723e+00 -2.204887723e+00 4.06 -2.143176712e+00 -2.143176712e+00 4.08 -2.083828192e+00 -2.083828192e+00 4.10 -2.026723226e+00 -2.026723226e+00 4.12 -1.971760235e+00 -1.971760235e+00 4.14 -1.918802021e+00 -1.918802021e+00 4.16 -1.867722125e+00 -1.867722125e+00 4.18 -1.818397371e+00 -1.818397371e+00 4.20 -1.770710354e+00 -1.770710354e+00 4.22 -1.724551030e+00 -1.724551030e+00 4.24 -1.679817612e+00 -1.679817612e+00 4.26 -1.636416949e+00 -1.636416949e+00 4.28 -1.594264535e+00 -1.594264535e+00 4.30 -1.553284258e+00 -1.553284258e+00 4.32 -1.513407990e+00 -1.513407990e+00 4.34 -1.474575075e+00 -1.474575075e+00 4.36 -1.436731759e+00 -1.436731759e+00 4.38 -1.399830595e+00 -1.399830595e+00 4.40 -1.363829837e+00 -1.363829837e+00 4.42 -1.328692844e+00 -1.328692844e+00 4.44 -1.294387490e+00 -1.294387490e+00 4.46 -1.260885594e+00 -1.260885594e+00 4.48 -1.228162379e+00 -1.228162379e+00 4.50 -1.196195956e+00 -1.196195956e+00 4.52 -1.164966848e+00 -1.164966848e+00 4.54 -1.134457549e+00 -1.134457549e+00 4.56 -1.104652134e+00 -1.104652134e+00 4.58 -1.075535909e+00 -1.075535909e+00 4.60 -1.047095113e+00 -1.047095113e+00 4.62 -1.019316666e+00 -1.019316666e+00 4.64 -9.921879573e-01 -9.921879573e-01 4.66 -9.656966869e-01 -9.656966869e-01 4.68 -9.398307332e-01 -9.398307332e-01 4.70 -9.145780599e-01 -9.145780599e-01 4.72 -8.899266488e-01 -8.899266488e-01 4.74 -8.658644549e-01 -8.658644549e-01 4.76 -8.423793780e-01 -8.423793780e-01 4.78 -8.194592469e-01 -8.194592469e-01 4.80 -7.970851118e-01 -7.970851118e-01 4.82 -7.752591630e-01 -7.752591630e-01 4.84 -7.539609672e-01 -7.539609672e-01 4.86 -7.331780577e-01 -7.331780577e-01 4.88 -7.128978789e-01 -7.128978789e-01 4.90 -6.931077873e-01 -6.931077873e-01 4.92 -6.737950555e-01 -6.737950555e-01 4.94 -6.549468776e-01 -6.549468776e-01 4.96 -6.365503785e-01 -6.365503785e-01 4.98 -6.185926295e-01 -6.185926295e-01 5.00 -6.010606695e-01 -6.010606695e-01 5.02 -5.839415356e-01 -5.839415356e-01 5.04 -5.672223017e-01 -5.672223017e-01 5.06 -5.508901280e-01 -5.508901280e-01 5.08 -5.349323202e-01 -5.349323202e-01 5.10 -5.193363993e-01 -5.193363993e-01 5.12 -5.040901818e-01 -5.040901818e-01 5.14 -4.891818689e-01 -4.891818689e-01 5.16 -4.746001456e-01 -4.746001456e-01 5.18 -4.603342872e-01 -4.603342872e-01 5.20 -4.463742741e-01 -4.463742741e-01 5.22 -4.327109134e-01 -4.327109134e-01 5.24 -4.193359675e-01 -4.193359675e-01 5.26 -4.062422877e-01 -4.062422877e-01 5.28 -3.934239511e-01 -3.934239511e-01 5.30 -3.808763969e-01 -3.808763969e-01 5.32 -3.685965533e-01 -3.685965533e-01 5.34 -3.565829443e-01 -3.565829443e-01 5.36 -3.448357593e-01 -3.448357593e-01 5.38 -3.333568655e-01 -3.333568655e-01 5.40 -3.221497420e-01 -3.221497420e-01 5.42 -3.112193139e-01 -3.112193139e-01 5.44 -3.005716744e-01 -3.005716744e-01 5.46 -2.902136913e-01 -2.902136913e-01 5.48 -2.801525101e-01 -2.801525101e-01 5.50 -2.703949819e-01 -2.703949819e-01 5.52 -2.609470587e-01 -2.609470587e-01 5.54 -2.518132075e-01 -2.518132075e-01 5.56 -2.429958969e-01 -2.429958969e-01 5.58 -2.344952039e-01 -2.344952039e-01 5.60 -2.263085716e-01 -2.263085716e-01 5.62 -2.184307350e-01 -2.184307350e-01 5.64 -2.108538080e-01 -2.108538080e-01 5.66 -2.035675105e-01 -2.035675105e-01 5.68 -1.965595012e-01 -1.965595012e-01 5.70 -1.898157787e-01 -1.898157787e-01 5.72 -1.833211104e-01 -1.833211104e-01 5.74 -1.770594570e-01 -1.770594570e-01 5.76 -1.710143659e-01 -1.710143659e-01 5.78 -1.651693176e-01 -1.651693176e-01 5.80 -1.595080171e-01 -1.595080171e-01 5.82 -1.540146265e-01 -1.540146265e-01 5.84 -1.486739456e-01 -1.486739456e-01 5.86 -1.434715442e-01 -1.434715442e-01 5.88 -1.383938567e-01 -1.383938567e-01 5.90 -1.334282468e-01 -1.334282468e-01 5.92 -1.285630512e-01 -1.285630512e-01 5.94 -1.237876095e-01 -1.237876095e-01 5.96 -1.190922855e-01 -1.190922855e-01 5.98 -1.144683865e-01 -1.144683865e-01 6.00 -1.099083610e-01 -1.099083610e-01