# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Ta-Cu # implementation = 2004--Zhou-X-W--Ta-Cu--LAMMPS--ipr2 # composition = Cu3Ta # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 3.284992914e+02 nan nan 1.02 3.000001088e+02 nan nan 1.04 2.740542302e+02 nan nan 1.06 2.504145358e+02 nan nan 1.08 2.288574934e+02 nan nan 1.10 2.091814066e+02 3.154022157e+02 3.587598916e+02 1.12 1.912048285e+02 2.902180161e+02 3.307008049e+02 1.14 1.747626202e+02 2.670813993e+02 3.048973343e+02 1.16 1.597056914e+02 2.458049907e+02 2.811542604e+02 1.18 1.459051363e+02 2.262249968e+02 2.592939712e+02 1.20 1.332525407e+02 2.081985731e+02 2.391584316e+02 1.22 1.216541065e+02 1.915996198e+02 2.206077202e+02 1.24 1.110244764e+02 1.763143785e+02 2.035143230e+02 1.26 1.012839463e+02 1.622381066e+02 1.877587529e+02 1.28 9.235759117e+01 1.492727220e+02 1.732287140e+02 1.30 8.417490836e+01 1.373255383e+02 1.598198544e+02 1.32 7.667033548e+01 1.263102182e+02 1.474369803e+02 1.34 6.978443339e+01 1.161489611e+02 1.359950927e+02 1.36 6.346449748e+01 1.067731386e+02 1.254189455e+02 1.38 5.766370519e+01 9.812182324e+01 1.156410209e+02 1.40 5.233923000e+01 9.013998852e+01 1.065989631e+02 1.42 4.745056509e+01 8.277716838e+01 9.823363396e+01 1.44 4.295901058e+01 7.598602938e+01 9.048865150e+01 1.46 3.882845076e+01 6.972076211e+01 8.331123288e+01 1.48 3.502669417e+01 6.393608484e+01 7.665336554e+01 1.50 3.152625485e+01 5.858763695e+01 7.047262701e+01 1.52 2.830397111e+01 5.363361635e+01 6.473242584e+01 1.54 2.533977479e+01 4.903656582e+01 5.940146285e+01 1.56 2.261531247e+01 4.476426991e+01 5.445251190e+01 1.58 2.011294380e+01 4.078970133e+01 4.986107833e+01 1.60 1.781588079e+01 3.709055565e+01 4.560443696e+01 1.62 1.571116025e+01 3.364865895e+01 4.166101771e+01 1.64 1.378252904e+01 3.044914991e+01 3.800984116e+01 1.66 1.201367431e+01 2.747940037e+01 3.462992408e+01 1.68 1.038957423e+01 2.472789816e+01 3.149995478e+01 1.70 8.896856626e+00 2.218334712e+01 2.859860202e+01 1.72 7.524236995e+00 1.983411230e+01 2.590542920e+01 1.74 6.262498974e+00 1.766856118e+01 2.340192510e+01 1.76 5.104193589e+00 1.567794154e+01 2.107210879e+01 1.78 4.043209338e+00 1.385004077e+01 1.890255002e+01 1.80 3.074289646e+00 1.217228625e+01 1.688305791e+01 1.82 2.192598197e+00 1.063295636e+01 1.500759433e+01 1.84 1.393388627e+00 9.221296021e+00 1.326806736e+01 1.86 6.717895488e-01 7.927433795e+00 1.165720244e+01 1.88 2.270079450e-02 6.742232029e+00 1.016854762e+01 1.90 -5.592023228e-01 5.657100650e+00 8.796089213e+00 1.92 -1.079369393e+00 4.663836302e+00 7.533899582e+00 1.94 -1.543212404e+00 3.754605795e+00 6.375902328e+00 1.96 -1.955930190e+00 2.922012777e+00 5.315619894e+00 1.98 -2.322361816e+00 2.159200137e+00 4.346190516e+00 2.00 -2.646889604e+00 1.459946334e+00 3.460580457e+00 2.02 -2.933400127e+00 8.187306602e-01 2.651916378e+00 2.04 -3.185307066e+00 2.307601652e-01 1.913807608e+00 2.06 -3.405630256e+00 -3.080475826e-01 1.240536293e+00 2.08 -3.597008916e+00 -8.011291024e-01 6.270682596e-01 2.10 -3.762003966e+00 -1.251380333e+00 6.891926882e-02 2.12 -3.903305413e+00 -1.661284231e+00 -4.380425826e-01 2.14 -4.023500075e+00 -2.033038351e+00 -8.977867668e-01 2.16 -4.125065571e+00 -2.368667323e+00 -1.314257842e+00 2.18 -4.210340468e+00 -2.670111187e+00 -1.691433730e+00 2.20 -4.281305066e+00 -2.939293379e+00 -2.033298340e+00 2.22 -4.339279834e+00 -3.178168825e+00 -2.343729886e+00 2.24 -4.385447980e+00 -3.388758220e+00 -2.626332253e+00 2.26 -4.420927492e+00 -3.573170300e+00 -2.884257528e+00 2.28 -4.446742394e+00 -3.733472060e+00 -3.120076438e+00 2.30 -4.463816283e+00 -3.872132440e+00 -3.335737373e+00 2.32 -4.472990791e+00 -3.991851543e+00 -3.532619689e+00 2.34 -4.475060700e+00 -4.095299755e+00 -3.711655022e+00 2.36 -4.470806312e+00 -4.184988031e+00 -3.873390633e+00 2.38 -4.461005155e+00 -4.263056658e+00 -4.018309171e+00 2.40 -4.446419757e+00 -4.330750532e+00 -4.146939769e+00 2.42 -4.427767234e+00 -4.388925555e+00 -4.259820316e+00 2.44 -4.405690729e+00 -4.438345653e+00 -4.357546435e+00 2.46 -4.380743149e+00 -4.479666414e+00 -4.440798248e+00 2.48 -4.353924802e+00 -4.513437855e+00 -4.510360042e+00 2.50 -4.325556263e+00 -4.540120779e+00 -4.567105691e+00 2.52 -4.295242061e+00 -4.560107193e+00 -4.611773750e+00 2.54 -4.262693636e+00 -4.573743147e+00 -4.645108539e+00 2.56 -4.227698032e+00 -4.581348474e+00 -4.667995690e+00 2.58 -4.190098274e+00 -4.583234288e+00 -4.681415281e+00 2.60 -4.149783432e+00 -4.579716180e+00 -4.686379441e+00 2.62 -4.106684537e+00 -4.571126315e+00 -4.683870114e+00 2.64 -4.060790578e+00 -4.557822201e+00 -4.674793353e+00 2.66 -4.012189941e+00 -4.540192077e+00 -4.659959284e+00 2.68 -3.961004665e+00 -4.518824815e+00 -4.640087567e+00 2.70 -3.907374050e+00 -4.494160310e+00 -4.615827207e+00 2.72 -3.851453787e+00 -4.466468082e+00 -4.587777972e+00 2.74 -3.793413450e+00 -4.436370605e+00 -4.556503843e+00 2.76 -3.733432267e+00 -4.403860691e+00 -4.522540051e+00 2.78 -3.671692693e+00 -4.368809897e+00 -4.486850155e+00 2.80 -3.608372957e+00 -4.331120083e+00 -4.449801332e+00 2.82 -3.543639632e+00 -4.290708819e+00 -4.411301736e+00 2.84 -3.477639552e+00 -4.247514117e+00 -4.371289326e+00 2.86 -3.410494991e+00 -4.201510736e+00 -4.329716982e+00 2.88 -3.342300724e+00 -4.152694883e+00 -4.286545447e+00 2.90 -3.273124586e+00 -4.101091848e+00 -4.241742486e+00 2.92 -3.203010670e+00 -4.046789584e+00 -4.195283504e+00 2.94 -3.131985464e+00 -3.989918143e+00 -4.147154713e+00 2.96 -3.060065199e+00 -3.930630837e+00 -4.097372730e+00 2.98 -2.987263469e+00 -3.869100130e+00 -4.046014335e+00 3.00 -2.913597803e+00 -3.805511267e+00 -3.993170950e+00 3.02 -2.839094199e+00 -3.740054746e+00 -3.938940497e+00 3.04 -2.763789095e+00 -3.672918861e+00 -3.883429244e+00 3.06 -2.687728766e+00 -3.604283280e+00 -3.826752833e+00 3.08 -2.610966668e+00 -3.534314282e+00 -3.769036141e+00 3.10 -2.533559567e+00 -3.463161973e+00 -3.710411375e+00 3.12 -2.455563466e+00 -3.390959582e+00 -3.651013847e+00 3.14 -2.377030284e+00 -3.317824732e+00 -3.590975199e+00 3.16 -2.298006072e+00 -3.243862481e+00 -3.530414559e+00 3.18 -2.218531260e+00 -3.169169769e+00 -3.469428890e+00 3.20 -2.138643090e+00 -3.093840715e+00 -3.408084342e+00 3.22 -2.058380655e+00 -3.017972708e+00 -3.346411315e+00 3.24 -1.977790970e+00 -2.941671176e+00 -3.284402668e+00 3.26 -1.896937250e+00 -2.865054196e+00 -3.222018195e+00 3.28 -1.815907263e+00 -2.788254730e+00 -3.159192508e+00 3.30 -1.734821335e+00 -2.711420534e+00 -3.095845704e+00 3.32 -1.653838841e+00 -2.634711425e+00 -3.031894813e+00 3.34 -1.573162043e+00 -2.558293736e+00 -2.967264300e+00 3.36 -1.493036330e+00 -2.482334405e+00 -2.901894324e+00 3.38 -1.413746216e+00 -2.406990827e+00 -2.835746047e+00 3.40 -1.335606996e+00 -2.332404132e+00 -2.768803806e+00 3.42 -1.258952444e+00 -2.258691794e+00 -2.701074488e+00 3.44 -1.184120706e+00 -2.185942503e+00 -2.632584720e+00 3.46 -1.111437656e+00 -2.114213392e+00 -2.563376719e+00 3.48 -1.041203024e+00 -2.043529710e+00 -2.493503613e+00 3.50 -9.736784414e-01 -1.973886742e+00 -2.423025023e+00 3.52 -9.090796718e-01 -1.905253568e+00 -2.352003491e+00 3.54 -8.475732368e-01 -1.837578198e+00 -2.280502172e+00 3.56 -7.892768057e-01 -1.770793630e+00 -2.208584002e+00 3.58 -7.342626980e-01 -1.704824459e+00 -2.136312388e+00 3.60 -6.825614779e-01 -1.639593768e+00 -2.063753304e+00 3.62 -6.341662518e-01 -1.575030107e+00 -1.990978557e+00 3.64 -5.890352596e-01 -1.511074404e+00 -1.918069890e+00 3.66 -5.470933333e-01 -1.447686659e+00 -1.845123497e+00 3.68 -5.082327391e-01 -1.384852207e+00 -1.772254451e+00 3.70 -4.723143768e-01 -1.322587256e+00 -1.699600188e+00 3.72 -4.391705696e-01 -1.260943291e+00 -1.627324431e+00 3.74 -4.086093804e-01 -1.200009846e+00 -1.555616046e+00 3.76 -3.804213728e-01 -1.139915099e+00 -1.484689267e+00 3.78 -3.543876377e-01 -1.080823747e+00 -1.414779718e+00 3.80 -3.302885726e-01 -1.022931835e+00 -1.346138421e+00 3.82 -3.079124866e-01 -9.664584303e-01 -1.279023667e+00 3.84 -2.870632628e-01 -9.116345200e-01 -1.213691287e+00 3.86 -2.675665037e-01 -8.586899125e-01 -1.150384104e+00 3.88 -2.492737919e-01 -8.078393722e-01 -1.089321467e+00 3.90 -2.320648723e-01 -7.592694373e-01 -1.030689821e+00 3.92 -2.158477041e-01 -7.131271693e-01 -9.746351208e-01 3.94 -2.005564710e-01 -6.695131119e-01 -9.212576834e-01 3.96 -1.861477852e-01 -6.284761613e-01 -8.706097766e-01 3.98 -1.725954947e-01 -5.900144192e-01 -8.226959189e-01 4.00 -1.598846643e-01 -5.540784293e-01 -7.774756032e-01 4.02 -1.480054105e-01 -5.205772380e-01 -7.348679498e-01 4.04 -1.369472851e-01 -4.893860628e-01 -6.947577025e-01 4.06 -1.266947952e-01 -4.603546056e-01 -6.570019647e-01 4.08 -1.172244375e-01 -4.333152275e-01 -6.214371471e-01 4.10 -1.085033639e-01 -4.080904348e-01 -5.878857072e-01 4.12 -1.004895457e-01 -3.844993658e-01 -5.561624006e-01 4.14 -9.313310422e-02 -3.623631749e-01 -5.260798924e-01 4.16 -8.637841988e-02 -3.415093572e-01 -4.974536920e-01 4.18 -8.016660507e-02 -3.217751534e-01 -4.701064583e-01 4.20 -7.443798791e-02 -3.030102159e-01 -4.438717670e-01 4.22 -6.913435692e-02 -2.850787199e-01 -4.185974541e-01 4.24 -6.420082564e-02 -2.678610757e-01 -3.941486270e-01 4.26 -5.958701501e-02 -2.512553488e-01 -3.704103949e-01 4.28 -5.524915033e-02 -2.351784310e-01 -3.472903029e-01 4.30 -5.115006504e-02 -2.195669379e-01 -3.247203765e-01 4.32 -4.725942848e-02 -2.043777422e-01 -3.026586054e-01 4.34 -4.355387995e-02 -1.895879989e-01 -2.810896290e-01 4.36 -4.001683407e-02 -1.751944963e-01 -2.600243606e-01 4.38 -3.663799322e-02 -1.612121741e-01 -2.394983061e-01 4.40 -3.341259289e-02 -1.476717081e-01 -2.195684234e-01 4.42 -3.034041588e-02 -1.346161631e-01 -2.003085178e-01 4.44 -2.742462904e-02 -1.220968401e-01 -1.818033665e-01 4.46 -2.467051705e-02 -1.101685880e-01 -1.641419729e-01 4.48 -2.208416540e-02 -9.888496042e-02 -1.474105240e-01 4.50 -1.967091765e-02 -8.829365401e-02 -1.316857155e-01 4.52 -1.743533691e-02 -7.843265684e-02 -1.170290881e-01 4.54 -1.538001169e-02 -6.932743685e-02 -1.034828013e-01 4.56 -1.350490666e-02 -6.098936136e-02 -9.106768112e-02 4.58 -1.180721445e-02 -5.341537605e-02 -7.978220390e-02 4.60 -1.028147251e-02 -4.658881187e-02 -6.960412238e-02 4.62 -8.919885531e-03 -4.048086582e-02 -6.049290673e-02 4.64 -7.712782241e-03 -3.505300581e-02 -5.239314686e-02 4.66 -6.649136062e-03 -3.026012845e-02 -4.523837598e-02 4.68 -5.717089133e-03 -2.605234570e-02 -3.895489317e-02 4.70 -4.904434309e-03 -2.237692878e-02 -3.346510787e-02 4.72 -4.199026438e-03 -1.918106653e-02 -2.869021863e-02 4.74 -3.589109234e-03 -1.641369684e-02 -2.455427586e-02 4.76 -3.063555953e-03 -1.402594327e-02 -2.098439123e-02 4.78 -2.612030346e-03 -1.197203806e-02 -1.791273110e-02 4.80 -2.225079076e-03 -1.020988177e-02 -1.527683911e-02 4.82 -1.894168800e-03 -8.701311072e-03 -1.301994209e-02 4.84 -1.611681136e-03 -7.412145793e-03 -1.109109605e-02 4.86 -1.370877524e-03 -6.312078485e-03 -9.445070147e-03 4.88 -1.165844194e-03 -5.374459026e-03 -8.042055868e-03 4.90 -9.914253892e-04 -4.576015821e-03 -6.847269740e-03 4.92 -8.431511176e-04 -3.896545063e-03 -5.830500706e-03 4.94 -7.171639504e-04 -3.318590864e-03 -4.965639052e-03 4.96 -6.101480155e-04 -2.827131894e-03 -4.230212090e-03 4.98 -5.192621771e-04 -2.409284642e-03 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