# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Pd # implementation = 2022--Xu-Y--Ni-Pd--LAMMPS--ipr1 # composition = NiPd2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 8.347319652e+02 1.06 7.768437023e+02 1.08 7.235766699e+02 1.10 6.744231689e+02 1.12 6.289823096e+02 1.14 5.868610902e+02 1.16 5.477090351e+02 1.18 5.112193523e+02 1.20 4.771565230e+02 1.22 4.453236882e+02 1.24 4.155170391e+02 1.26 3.875876784e+02 1.28 3.614221645e+02 1.30 3.369122189e+02 1.32 3.139614771e+02 1.34 2.924842038e+02 1.36 2.723855566e+02 1.38 2.535482505e+02 1.40 2.358597559e+02 1.42 2.192375993e+02 1.44 2.036202053e+02 1.46 1.889477915e+02 1.48 1.751603754e+02 1.50 1.622036837e+02 1.52 1.500379270e+02 1.54 1.386288753e+02 1.56 1.279417159e+02 1.58 1.171835073e+02 1.60 1.066795923e+02 1.62 9.671645761e+01 1.64 8.732961061e+01 1.66 7.854370958e+01 1.68 7.028672179e+01 1.70 6.252319313e+01 1.72 5.537840197e+01 1.74 4.883264782e+01 1.76 4.285813151e+01 1.78 3.742201717e+01 1.80 3.248982277e+01 1.82 2.802881262e+01 1.84 2.401030385e+01 1.86 2.041017676e+01 1.88 1.720437492e+01 1.90 1.436545273e+01 1.92 1.186294139e+01 1.94 9.666721599e+00 1.96 7.750111136e+00 1.98 6.088885044e+00 2.00 4.657780172e+00 2.02 3.427325311e+00 2.04 2.363595640e+00 2.06 1.439016722e+00 2.08 6.345704570e-01 2.10 -6.319439428e-02 2.12 -6.651318926e-01 2.14 -1.182034212e+00 2.16 -1.624497427e+00 2.18 -2.002079043e+00 2.20 -2.323290135e+00 2.22 -2.595526149e+00 2.24 -2.824503058e+00 2.26 -3.015168497e+00 2.28 -3.172622935e+00 2.30 -3.301432732e+00 2.32 -3.405271019e+00 2.34 -3.487526209e+00 2.36 -3.551674481e+00 2.38 -3.600695726e+00 2.40 -3.636869045e+00 2.42 -3.662014633e+00 2.44 -3.677571705e+00 2.46 -3.684619160e+00 2.48 -3.683732703e+00 2.50 -3.674968253e+00 2.52 -3.658447314e+00 2.54 -3.635053744e+00 2.56 -3.606648483e+00 2.58 -3.575303258e+00 2.60 -3.542514656e+00 2.62 -3.508757083e+00 2.64 -3.473550320e+00 2.66 -3.435878565e+00 2.68 -3.394755749e+00 2.70 -3.349759376e+00 2.72 -3.300982053e+00 2.74 -3.248890873e+00 2.76 -3.194204813e+00 2.78 -3.137716177e+00 2.80 -3.080122857e+00 2.82 -3.021899090e+00 2.84 -2.963385949e+00 2.86 -2.904974788e+00 2.88 -2.847075478e+00 2.90 -2.790007334e+00 2.92 -2.733914841e+00 2.94 -2.678756516e+00 2.96 -2.624342672e+00 2.98 -2.570381972e+00 3.00 -2.516533397e+00 3.02 -2.462446299e+00 3.04 -2.407756761e+00 3.06 -2.352151145e+00 3.08 -2.295461839e+00 3.10 -2.237758492e+00 3.12 -2.179410140e+00 3.14 -2.121074168e+00 3.16 -2.063576013e+00 3.18 -2.007748356e+00 3.20 -1.954227103e+00 3.22 -1.903286267e+00 3.24 -1.854819775e+00 3.26 -1.808476871e+00 3.28 -1.763837836e+00 3.30 -1.720550077e+00 3.32 -1.678416319e+00 3.34 -1.637435366e+00 3.36 -1.597651285e+00 3.38 -1.559025607e+00 3.40 -1.521466070e+00 3.42 -1.484875272e+00 3.44 -1.449190309e+00 3.46 -1.414411751e+00 3.48 -1.380608301e+00 3.50 -1.347862657e+00 3.52 -1.316247647e+00 3.54 -1.285824072e+00 3.56 -1.256638202e+00 3.58 -1.228716526e+00 3.60 -1.202057841e+00 3.62 -1.176627600e+00 3.64 -1.152358853e+00 3.66 -1.129150064e+00 3.68 -1.106866171e+00 3.70 -1.085345893e+00 3.72 -1.064415279e+00 3.74 -1.043905334e+00 3.76 -1.023670229e+00 3.78 -1.003601418e+00 3.80 -9.836343061e-01 3.82 -9.637464997e-01 3.84 -9.439492571e-01 3.86 -9.242753894e-01 3.88 -9.047670303e-01 3.90 -8.854657384e-01 3.92 -8.664046876e-01 3.94 -8.476021101e-01 3.96 -8.290608797e-01 3.98 -8.107818638e-01 4.00 -7.928030601e-01 4.02 -7.752168748e-01 4.04 -7.581553540e-01 4.06 -7.417626708e-01 4.08 -7.261586018e-01 4.10 -7.114031904e-01 4.12 -6.974824130e-01 4.14 -6.843168925e-01 4.16 -6.717846765e-01 4.18 -6.597471217e-01 4.20 -6.480718661e-01 4.22 -6.366527438e-01 4.24 -6.254292932e-01 4.26 -6.143830724e-01 4.28 -6.035036596e-01 4.30 -5.927813042e-01 4.32 -5.822068656e-01 4.34 -5.717717537e-01 4.36 -5.614678935e-01 4.38 -5.512877031e-01 4.40 -5.412240637e-01 4.42 -5.312703185e-01 4.44 -5.214202687e-01 4.46 -5.116681891e-01 4.48 -5.020088474e-01 4.50 -4.924375376e-01 4.52 -4.829500772e-01 4.54 -4.735429484e-01 4.56 -4.642146222e-01 4.58 -4.549648873e-01 4.60 -4.457937930e-01 4.62 -4.367009113e-01 4.64 -4.276855901e-01 4.66 -4.187469608e-01 4.68 -4.098839910e-01 4.70 -4.010954962e-01 4.72 -3.923801963e-01 4.74 -3.837367197e-01 4.76 -3.751636525e-01 4.78 -3.666595556e-01 4.80 -3.582229939e-01 4.82 -3.498525581e-01 4.84 -3.415468960e-01 4.86 -3.333047249e-01 4.88 -3.251248655e-01 4.90 -3.170062536e-01 4.92 -3.089479735e-01 4.94 -3.009492733e-01 4.96 -2.930095804e-01 4.98 -2.851285463e-01 5.00 -2.773060367e-01 5.02 -2.695421830e-01 5.04 -2.618373868e-01 5.06 -2.541923478e-01 5.08 -2.466080855e-01 5.10 -2.390859564e-01 5.12 -2.316276723e-01 5.14 -2.242353237e-01 5.16 -2.169113841e-01 5.18 -2.096587213e-01 5.20 -2.024806034e-01 5.22 -1.953806870e-01 5.24 -1.883630083e-01 5.26 -1.814319467e-01 5.28 -1.745921965e-01 5.30 -1.678486963e-01 5.32 -1.612065542e-01 5.34 -1.546709466e-01 5.36 -1.482469899e-01 5.38 -1.419395953e-01 5.40 -1.357532970e-01 5.42 -1.296920633e-01 5.44 -1.237591064e-01 5.46 -1.179567101e-01 5.48 -1.122860947e-01 5.50 -1.067473803e-01 5.52 -1.013396823e-01 5.54 -9.606142094e-02 5.56 -9.091089531e-02 5.58 -8.588716154e-02 5.60 -8.099118591e-02 5.62 -7.622714817e-02 5.64 -7.160361591e-02 5.66 -6.713416105e-02 5.68 -6.283707403e-02 5.70 -5.873381333e-02 5.72 -5.484596269e-02 5.74 -5.119145447e-02 5.76 -4.778090774e-02 5.78 -4.461514290e-02 5.80 -4.168225726e-02 5.82 -3.895942684e-02 5.84 -3.641521679e-02 5.86 -3.401271633e-02 5.88 -3.171320021e-02 5.90 -2.947988724e-02 5.92 -2.728152006e-02 5.94 -2.509561128e-02 5.96 -2.291125670e-02 5.98 -2.073144764e-02 6.00 -1.857378979e-02