# 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 = Ta2TiZr # 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 3.759716900e+02 3.759716900e+02 1.30 3.492980790e+02 3.492980790e+02 1.32 3.245699881e+02 3.245699881e+02 1.34 3.016332337e+02 3.016332337e+02 1.36 2.803466500e+02 2.803466500e+02 1.38 2.605812620e+02 2.605812620e+02 1.40 2.422195455e+02 2.422195455e+02 1.42 2.251543461e+02 2.251543461e+02 1.44 2.092875045e+02 2.092875045e+02 1.46 1.945284175e+02 1.945284175e+02 1.48 1.807927958e+02 1.807927958e+02 1.50 1.680018696e+02 1.680018696e+02 1.52 1.560821913e+02 1.560821913e+02 1.54 1.449658873e+02 1.449658873e+02 1.56 1.345911691e+02 1.345911691e+02 1.58 1.249026511e+02 1.249026511e+02 1.60 1.158511617e+02 1.158511617e+02 1.62 1.073930304e+02 1.073930304e+02 1.64 9.948917376e+01 9.948917376e+01 1.66 9.210418124e+01 9.210418124e+01 1.68 8.520555860e+01 8.520555860e+01 1.70 7.876319894e+01 7.876319894e+01 1.72 7.274896647e+01 7.274896647e+01 1.74 6.713634979e+01 6.713634979e+01 1.76 6.190014955e+01 6.190014955e+01 1.78 5.701625956e+01 5.701625956e+01 1.80 5.246156336e+01 5.246156336e+01 1.82 4.821394834e+01 4.821394834e+01 1.84 4.425238096e+01 4.425238096e+01 1.86 4.055704767e+01 4.055704767e+01 1.88 3.710944870e+01 3.710944870e+01 1.90 3.389241065e+01 3.389241065e+01 1.92 3.089000247e+01 3.089000247e+01 1.94 2.808737742e+01 2.808737742e+01 1.96 2.547062247e+01 2.547062247e+01 1.98 2.302666089e+01 2.302666089e+01 2.00 2.074361255e+01 2.074361255e+01 2.02 1.861642943e+01 1.861642943e+01 2.04 1.663631695e+01 1.663631695e+01 2.06 1.479298741e+01 1.479298741e+01 2.08 1.307699819e+01 1.307699819e+01 2.10 1.147982730e+01 1.147982730e+01 2.12 9.993780965e+00 9.993780965e+00 2.14 8.611876682e+00 8.611876682e+00 2.16 7.327723767e+00 7.327723767e+00 2.18 6.135408568e+00 6.135408568e+00 2.20 5.029402797e+00 5.029402797e+00 2.22 4.004476615e+00 4.004476615e+00 2.24 3.055637235e+00 3.055637235e+00 2.26 2.178092087e+00 2.178092087e+00 2.28 1.367224509e+00 1.367224509e+00 2.30 6.186036699e-01 6.186036699e-01 2.32 -7.203075705e-02 -7.203075705e-02 2.34 -7.087537850e-01 -7.087537850e-01 2.36 -1.295453625e+00 -1.295453625e+00 2.38 -1.835812701e+00 -1.835812701e+00 2.40 -2.333285919e+00 -2.333285919e+00 2.42 -2.791085433e+00 -2.791085433e+00 2.44 -3.212167632e+00 -3.212167632e+00 2.46 -3.599237867e+00 -3.599237867e+00 2.48 -3.954759718e+00 -3.954759718e+00 2.50 -4.280970552e+00 -4.280970552e+00 2.52 -4.579899883e+00 -4.579899883e+00 2.54 -4.853388453e+00 -4.853388453e+00 2.56 -5.103106849e+00 -5.103106849e+00 2.58 -5.330573704e+00 -5.330573704e+00 2.60 -5.537174375e+00 -5.537174375e+00 2.62 -5.724178615e+00 -5.724178615e+00 2.64 -5.892766065e+00 -5.892766065e+00 2.66 -6.044031083e+00 -6.044031083e+00 2.68 -6.179002636e+00 -6.179002636e+00 2.70 -6.298649580e+00 -6.298649580e+00 2.72 -6.403884330e+00 -6.403884330e+00 2.74 -6.495563758e+00 -6.495563758e+00 2.76 -6.574488522e+00 -6.574488522e+00 2.78 -6.641365462e+00 -6.641365462e+00 2.80 -6.696748287e+00 -6.696748287e+00 2.82 -6.741377867e+00 -6.741377867e+00 2.84 -6.775965864e+00 -6.775965864e+00 2.86 -6.801206454e+00 -6.801206454e+00 2.88 -6.817715014e+00 -6.817715014e+00 2.90 -6.826013229e+00 -6.826013229e+00 2.92 -6.826608402e+00 -6.826608402e+00 2.94 -6.819997987e+00 -6.819997987e+00 2.96 -6.806658450e+00 -6.806658450e+00 2.98 -6.786838690e+00 -6.786838690e+00 3.00 -6.760635998e+00 -6.760635998e+00 3.02 -6.728188576e+00 -6.728188576e+00 3.04 -6.689663151e+00 -6.689663151e+00 3.06 -6.645121154e+00 -6.645121154e+00 3.08 -6.594612937e+00 -6.594612937e+00 3.10 -6.538220102e+00 -6.538220102e+00 3.12 -6.476041694e+00 -6.476041694e+00 3.14 -6.408200576e+00 -6.408200576e+00 3.16 -6.334830737e+00 -6.334830737e+00 3.18 -6.256095691e+00 -6.256095691e+00 3.20 -6.172195988e+00 -6.172195988e+00 3.22 -6.083355513e+00 -6.083355513e+00 3.24 -5.989799673e+00 -5.989799673e+00 3.26 -5.891827962e+00 -5.891827962e+00 3.28 -5.789825212e+00 -5.789825212e+00 3.30 -5.684253605e+00 -5.684253605e+00 3.32 -5.575635854e+00 -5.575635854e+00 3.34 -5.464530317e+00 -5.464530317e+00 3.36 -5.351500837e+00 -5.351500837e+00 3.38 -5.237085628e+00 -5.237085628e+00 3.40 -5.121769076e+00 -5.121769076e+00 3.42 -5.005964316e+00 -5.005964316e+00 3.44 -4.889997142e+00 -4.889997142e+00 3.46 -4.774106583e+00 -4.774106583e+00 3.48 -4.658448588e+00 -4.658448588e+00 3.50 -4.543105730e+00 -4.543105730e+00 3.52 -4.428099883e+00 -4.428099883e+00 3.54 -4.313406062e+00 -4.313406062e+00 3.56 -4.198966145e+00 -4.198966145e+00 3.58 -4.084701793e+00 -4.084701793e+00 3.60 -3.970526435e+00 -3.970526435e+00 3.62 -3.856356520e+00 -3.856356520e+00 3.64 -3.742122412e+00 -3.742122412e+00 3.66 -3.627779158e+00 -3.627779158e+00 3.68 -3.513317121e+00 -3.513317121e+00 3.70 -3.398772060e+00 -3.398772060e+00 3.72 -3.284233982e+00 -3.284233982e+00 3.74 -3.169853858e+00 -3.169853858e+00 3.76 -3.055847264e+00 -3.055847264e+00 3.78 -2.942494098e+00 -2.942494098e+00 3.80 -2.830133754e+00 -2.830133754e+00 3.82 -2.719155502e+00 -2.719155502e+00 3.84 -2.609984286e+00 -2.609984286e+00 3.86 -2.503062704e+00 -2.503062704e+00 3.88 -2.398830472e+00 -2.398830472e+00 3.90 -2.297703141e+00 -2.297703141e+00 3.92 -2.200050553e+00 -2.200050553e+00 3.94 -2.106186495e+00 -2.106186495e+00 3.96 -2.016346565e+00 -2.016346565e+00 3.98 -1.930689030e+00 -1.930689030e+00 4.00 -1.849292398e+00 -1.849292398e+00 4.02 -1.772160011e+00 -1.772160011e+00 4.04 -1.699228547e+00 -1.699228547e+00 4.06 -1.630379029e+00 -1.630379029e+00 4.08 -1.565448924e+00 -1.565448924e+00 4.10 -1.504238795e+00 -1.504238795e+00 4.12 -1.446546000e+00 -1.446546000e+00 4.14 -1.392138710e+00 -1.392138710e+00 4.16 -1.340788989e+00 -1.340788989e+00 4.18 -1.292272350e+00 -1.292272350e+00 4.20 -1.246372380e+00 -1.246372380e+00 4.22 -1.202883948e+00 -1.202883948e+00 4.24 -1.161615217e+00 -1.161615217e+00 4.26 -1.122388714e+00 -1.122388714e+00 4.28 -1.085041659e+00 -1.085041659e+00 4.30 -1.049425764e+00 -1.049425764e+00 4.32 -1.015406650e+00 -1.015406650e+00 4.34 -9.828630229e-01 -9.828630229e-01 4.36 -9.516856995e-01 -9.516856995e-01 4.38 -9.217765724e-01 -9.217765724e-01 4.40 -8.930475582e-01 -8.930475582e-01 4.42 -8.654195731e-01 -8.654195731e-01 4.44 -8.388215608e-01 -8.388215608e-01 4.46 -8.131895863e-01 -8.131895863e-01 4.48 -7.884660058e-01 -7.884660058e-01 4.50 -7.645987129e-01 -7.645987129e-01 4.52 -7.415404622e-01 -7.415404622e-01 4.54 -7.192482661e-01 -7.192482661e-01 4.56 -6.976828604e-01 -6.976828604e-01 4.58 -6.768082341e-01 -6.768082341e-01 4.60 -6.565912170e-01 -6.565912170e-01 4.62 -6.370011212e-01 -6.370011212e-01 4.64 -6.180094317e-01 -6.180094317e-01 4.66 -5.995895417e-01 -5.995895417e-01 4.68 -5.817165303e-01 -5.817165303e-01 4.70 -5.643669795e-01 -5.643669795e-01 4.72 -5.475188295e-01 -5.475188295e-01 4.74 -5.311512699e-01 -5.311512699e-01 4.76 -5.152446680e-01 -5.152446680e-01 4.78 -4.997805301e-01 -4.997805301e-01 4.80 -4.847383020e-01 -4.847383020e-01 4.82 -4.701087185e-01 -4.701087185e-01 4.84 -4.558729573e-01 -4.558729573e-01 4.86 -4.420173231e-01 -4.420173231e-01 4.88 -4.285294674e-01 -4.285294674e-01 4.90 -4.153984538e-01 -4.153984538e-01 4.92 -4.026147948e-01 -4.026147948e-01 4.94 -3.901704435e-01 -3.901704435e-01 4.96 -3.780587198e-01 -3.780587198e-01 4.98 -3.662741582e-01 -3.662741582e-01 5.00 -3.548122716e-01 -3.548122716e-01 5.02 -3.436692368e-01 -3.436692368e-01 5.04 -3.328415196e-01 -3.328415196e-01 5.06 -3.223254724e-01 -3.223254724e-01 5.08 -3.121169002e-01 -3.121169002e-01 5.10 -3.022106486e-01 -3.022106486e-01 5.12 -2.926007004e-01 -2.926007004e-01 5.14 -2.832797918e-01 -2.832797918e-01 5.16 -2.742393590e-01 -2.742393590e-01 5.18 -2.654696384e-01 -2.654696384e-01 5.20 -2.569598666e-01 -2.569598666e-01 5.22 -2.486985533e-01 -2.486985533e-01 5.24 -2.406737992e-01 -2.406737992e-01 5.26 -2.328736319e-01 -2.328736319e-01 5.28 -2.252863351e-01 -2.252863351e-01 5.30 -2.179007550e-01 -2.179007550e-01 5.32 -2.107065675e-01 -2.107065675e-01 5.34 -2.036944981e-01 -2.036944981e-01 5.36 -1.968564845e-01 -1.968564845e-01 5.38 -1.901857743e-01 -1.901857743e-01 5.40 -1.836769542e-01 -1.836769542e-01 5.42 -1.773259049e-01 -1.773259049e-01 5.44 -1.711296837e-01 -1.711296837e-01 5.46 -1.650863402e-01 -1.650863402e-01 5.48 -1.591946775e-01 -1.591946775e-01 5.50 -1.534539794e-01 -1.534539794e-01 5.52 -1.478637285e-01 -1.478637285e-01 5.54 -1.424233427e-01 -1.424233427e-01 5.56 -1.371319582e-01 -1.371319582e-01 5.58 -1.319882797e-01 -1.319882797e-01 5.60 -1.269903922e-01 -1.269903922e-01 5.62 -1.221359560e-01 -1.221359560e-01 5.64 -1.174224184e-01 -1.174224184e-01 5.66 -1.128469410e-01 -1.128469410e-01 5.68 -1.084065861e-01 -1.084065861e-01 5.70 -1.040985059e-01 -1.040985059e-01 5.72 -9.992010523e-02 -9.992010523e-02 5.74 -9.586915407e-02 -9.586915407e-02 5.76 -9.194383429e-02 -9.194383429e-02 5.78 -8.814271270e-02 -8.814271270e-02 5.80 -8.446464409e-02 -8.446464409e-02 5.82 -8.090861589e-02 -8.090861589e-02 5.84 -7.747355387e-02 -7.747355387e-02 5.86 -7.415811274e-02 -7.415811274e-02 5.88 -7.096047687e-02 -7.096047687e-02 5.90 -6.787819398e-02 -6.787819398e-02 5.92 -6.490806002e-02 -6.490806002e-02 5.94 -6.204606656e-02 -6.204606656e-02 5.96 -5.928741443e-02 -5.928741443e-02 5.98 -5.662659059e-02 -5.662659059e-02 6.00 -5.405749974e-02 -5.405749974e-02