# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfNb # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 6.626485770e+02 6.626485770e+02 nan nan 0.80 nan nan nan nan 6.262510394e+02 6.262510394e+02 nan nan 0.82 nan nan nan nan 5.917079459e+02 5.917079459e+02 nan nan 0.84 nan nan nan nan 5.589298749e+02 5.589298749e+02 nan nan 0.86 nan nan nan nan 5.278315270e+02 5.278315270e+02 nan nan 0.88 nan nan nan nan 4.983315411e+02 4.983315411e+02 nan nan 0.90 8.094684416e+02 8.094684416e+02 nan nan 4.703523197e+02 4.703523197e+02 nan nan 0.92 7.640895716e+02 7.640895716e+02 nan nan 4.438198612e+02 4.438198612e+02 nan nan 0.94 7.210755519e+02 7.210755519e+02 nan nan 4.186635997e+02 4.186635997e+02 nan nan 0.96 6.803095501e+02 6.803095501e+02 nan nan 3.948162510e+02 3.948162510e+02 nan nan 0.98 6.416802581e+02 6.416802581e+02 8.661759951e+02 8.661759951e+02 3.722136670e+02 3.722136670e+02 nan nan 1.00 6.050816400e+02 6.050816400e+02 8.192863542e+02 8.192863542e+02 3.507946938e+02 3.507946938e+02 8.218866448e+02 8.218866448e+02 1.02 5.704126918e+02 5.704126918e+02 7.747616833e+02 7.747616833e+02 3.305010385e+02 3.305010385e+02 7.773923175e+02 7.773923175e+02 1.04 5.375772117e+02 5.375772117e+02 7.324887110e+02 7.324887110e+02 3.112771404e+02 3.112771404e+02 7.351525969e+02 7.351525969e+02 1.06 5.064835791e+02 5.064835791e+02 6.923593582e+02 6.923593582e+02 2.930700478e+02 2.930700478e+02 6.950585785e+02 6.950585785e+02 1.08 4.770445462e+02 4.770445462e+02 6.542705106e+02 6.542705106e+02 2.758293010e+02 2.758293010e+02 6.570064059e+02 6.570064059e+02 1.10 4.491770357e+02 4.491770357e+02 6.181237978e+02 6.181237978e+02 2.595068192e+02 2.595068192e+02 6.208970442e+02 6.208970442e+02 1.12 4.228019500e+02 4.228019500e+02 5.838253842e+02 5.838253842e+02 2.440567936e+02 2.440567936e+02 5.866360647e+02 5.866360647e+02 1.14 3.978439876e+02 3.978439876e+02 5.512857675e+02 5.512857675e+02 2.294355841e+02 2.294355841e+02 5.541334386e+02 5.541334386e+02 1.16 3.742314679e+02 3.742314679e+02 5.204195863e+02 5.204195863e+02 2.156016213e+02 2.156016213e+02 5.233033390e+02 5.233033390e+02 1.18 3.518961641e+02 3.518961641e+02 4.911454359e+02 4.911454359e+02 2.025153123e+02 2.025153123e+02 4.940639525e+02 4.940639525e+02 1.20 3.307731434e+02 3.307731434e+02 4.633856924e+02 4.633856924e+02 1.901389508e+02 1.901389508e+02 4.663372987e+02 4.663372987e+02 1.22 3.108006140e+02 3.108006140e+02 4.370663435e+02 4.370663435e+02 1.784366312e+02 1.784366312e+02 4.400490563e+02 4.400490563e+02 1.24 2.919197798e+02 2.919197798e+02 4.121168272e+02 4.121168272e+02 1.673741665e+02 1.673741665e+02 4.151283993e+02 4.151283993e+02 1.26 2.740747007e+02 2.740747007e+02 3.884698779e+02 3.884698779e+02 1.569190093e+02 1.569190093e+02 3.915078377e+02 3.915078377e+02 1.28 2.572121597e+02 2.572121597e+02 3.660613777e+02 3.660613777e+02 1.470401774e+02 1.470401774e+02 3.691230671e+02 3.691230671e+02 1.30 2.412815359e+02 2.412815359e+02 3.448302160e+02 3.448302160e+02 1.377081813e+02 1.377081813e+02 3.479128238e+02 3.479128238e+02 1.32 2.262346834e+02 2.262346834e+02 3.247181536e+02 3.247181536e+02 1.288949562e+02 1.288949562e+02 3.278187467e+02 3.278187467e+02 1.34 2.120258148e+02 2.120258148e+02 3.056696933e+02 3.056696933e+02 1.205737959e+02 1.205737959e+02 3.087852453e+02 3.087852453e+02 1.36 1.986113913e+02 1.986113913e+02 2.876319569e+02 2.876319569e+02 1.127192904e+02 1.127192904e+02 2.907593730e+02 2.907593730e+02 1.38 1.859500167e+02 1.859500167e+02 2.705545658e+02 2.705545658e+02 1.053072661e+02 1.053072661e+02 2.736907069e+02 2.736907069e+02 1.40 1.740023365e+02 1.740023365e+02 2.543895285e+02 2.543895285e+02 9.831472809e+01 9.831472809e+01 2.575312316e+02 2.575312316e+02 1.42 1.627309421e+02 1.627309421e+02 2.390911321e+02 2.390911321e+02 9.171980612e+01 9.171980612e+01 2.422352298e+02 2.422352298e+02 1.44 1.521002782e+02 1.521002782e+02 2.246158386e+02 2.246158386e+02 8.550170181e+01 8.550170181e+01 2.277591758e+02 2.277591758e+02 1.46 1.420765558e+02 1.420765558e+02 2.109221863e+02 2.109221863e+02 7.964063896e+01 7.964063896e+01 2.140616355e+02 2.140616355e+02 1.48 1.326276680e+02 1.326276680e+02 1.979706947e+02 1.979706947e+02 7.411781588e+01 7.411781588e+01 2.011031697e+02 2.011031697e+02 1.50 1.237231102e+02 1.237231102e+02 1.857237741e+02 1.857237741e+02 6.891535970e+01 6.891535970e+01 1.888462422e+02 1.888462422e+02 1.52 1.153339040e+02 1.153339040e+02 1.741456394e+02 1.741456394e+02 6.401628299e+01 6.401628299e+01 1.772551315e+02 1.772551315e+02 1.54 1.074325243e+02 1.074325243e+02 1.632022267e+02 1.632022267e+02 5.940444213e+01 5.940444213e+01 1.662958472e+02 1.662958472e+02 1.56 9.999283005e+01 9.999283005e+01 1.528611149e+02 1.528611149e+02 5.506449761e+01 5.506449761e+01 1.559360495e+02 1.559360495e+02 1.58 9.298999764e+01 9.298999764e+01 1.430914497e+02 1.430914497e+02 5.098187621e+01 5.098187621e+01 1.461449724e+02 1.461449724e+02 1.60 8.640045810e+01 8.640045810e+01 1.338638714e+02 1.338638714e+02 4.714273472e+01 4.714273472e+01 1.368933505e+02 1.368933505e+02 1.62 8.020183656e+01 8.020183656e+01 1.251504461e+02 1.251504461e+02 4.353392542e+01 4.353392542e+01 1.281533489e+02 1.281533489e+02 1.64 7.437289488e+01 7.437289488e+01 1.169245993e+02 1.169245993e+02 4.014296312e+01 4.014296312e+01 1.198984968e+02 1.198984968e+02 1.66 6.889347671e+01 6.889347671e+01 1.091610532e+02 1.091610532e+02 3.695799360e+01 3.695799360e+01 1.121036228e+02 1.121036228e+02 1.68 6.374445518e+01 6.374445518e+01 1.018357663e+02 1.018357663e+02 3.396776361e+01 3.396776361e+01 1.047447947e+02 1.047447947e+02 1.70 5.890768311e+01 5.890768311e+01 9.492587595e+01 9.492587595e+01 3.116159217e+01 3.116159217e+01 9.779926089e+01 9.779926089e+01 1.72 5.436594525e+01 5.436594525e+01 8.840964306e+01 8.840964306e+01 2.852934314e+01 2.852934314e+01 9.124539486e+01 9.124539486e+01 1.74 5.010291308e+01 5.010291308e+01 8.226639993e+01 8.226639993e+01 2.606139915e+01 2.606139915e+01 8.506264202e+01 8.506264202e+01 1.76 4.610310150e+01 4.610310150e+01 7.647649988e+01 7.647649988e+01 2.374863663e+01 2.374863663e+01 7.923146908e+01 7.923146908e+01 1.78 4.235182755e+01 4.235182755e+01 7.102126931e+01 7.102126931e+01 2.158240201e+01 2.158240201e+01 7.373331564e+01 7.373331564e+01 1.80 3.883517118e+01 3.883517118e+01 6.588296201e+01 6.588296201e+01 1.955448908e+01 1.955448908e+01 6.855054804e+01 6.855054804e+01 1.82 3.553993773e+01 3.553993773e+01 6.104471539e+01 6.104471539e+01 1.765711727e+01 1.765711727e+01 6.366641524e+01 6.366641524e+01 1.84 3.245362223e+01 3.245362223e+01 5.649050870e+01 5.649050870e+01 1.588291103e+01 1.588291103e+01 5.906500675e+01 5.906500675e+01 1.86 2.956437540e+01 2.956437540e+01 5.220512330e+01 5.220512330e+01 1.422488017e+01 1.422488017e+01 5.473121251e+01 5.473121251e+01 1.88 2.686097117e+01 2.686097117e+01 4.817410446e+01 4.817410446e+01 1.267640102e+01 1.267640102e+01 5.065068452e+01 5.065068452e+01 1.90 2.433277582e+01 2.433277582e+01 4.438372510e+01 4.438372510e+01 1.123119854e+01 1.123119854e+01 4.680980034e+01 4.680980034e+01 1.92 2.196971854e+01 2.196971854e+01 4.082095116e+01 4.082095116e+01 9.883329290e+00 9.883329290e+00 4.319562819e+01 4.319562819e+01 1.94 1.976226333e+01 1.976226333e+01 3.747340836e+01 3.747340836e+01 8.627165089e+00 8.627165089e+00 3.979589363e+01 3.979589363e+01 1.96 1.770138236e+01 1.770138236e+01 3.432935077e+01 3.432935077e+01 7.457377531e+00 7.457377531e+00 3.659894787e+01 3.659894787e+01 1.98 1.577853025e+01 1.577853025e+01 3.137763055e+01 3.137763055e+01 6.368923069e+00 6.368923069e+00 3.359373720e+01 3.359373720e+01 2.00 1.398562005e+01 1.398562005e+01 2.860766920e+01 2.860766920e+01 5.357029022e+00 5.357029022e+00 3.076977433e+01 3.076977433e+01 2.02 1.231500028e+01 1.231500028e+01 2.600943016e+01 2.600943016e+01 4.417180240e+00 4.417180240e+00 2.811711104e+01 2.811711104e+01 2.04 1.075943288e+01 1.075943288e+01 2.357339255e+01 2.357339255e+01 3.545106274e+00 3.545106274e+00 2.562631181e+01 2.562631181e+01 2.06 9.312072322e+00 9.312072322e+00 2.129052622e+01 2.129052622e+01 2.736769206e+00 2.736769206e+00 2.328842883e+01 2.328842883e+01 2.08 7.966445721e+00 7.966445721e+00 1.915226793e+01 1.915226793e+01 1.988352054e+00 1.988352054e+00 2.109497815e+01 2.109497815e+01 2.10 6.716433813e+00 6.716433813e+00 1.715049860e+01 1.715049860e+01 1.296247694e+00 1.296247694e+00 1.903791684e+01 1.903791684e+01 2.12 5.556252954e+00 5.556252954e+00 1.527752160e+01 1.527752160e+01 6.570483520e-01 6.570483520e-01 1.710962138e+01 1.710962138e+01 2.14 4.480437940e+00 4.480437940e+00 1.352604214e+01 1.352604214e+01 6.754761115e-02 6.754761115e-02 1.530286693e+01 1.530286693e+01 2.16 3.483825640e+00 3.483825640e+00 1.188914751e+01 1.188914751e+01 -4.751726149e-01 -4.751726149e-01 1.361080758e+01 1.361080758e+01 2.18 2.561539489e+00 2.561539489e+00 1.036028830e+01 1.036028830e+01 -9.742377983e-01 -9.742377983e-01 1.202695773e+01 1.202695773e+01 2.20 1.708974666e+00 1.708974666e+00 8.933260485e+00 8.933260485e+00 -1.432257018e+00 -1.432257018e+00 1.054517420e+01 1.054517420e+01 2.22 9.217840286e-01 9.217840286e-01 7.602188312e+00 7.602188312e+00 -1.851753886e+00 -1.851753886e+00 9.159639102e+00 9.159639102e+00 2.24 1.958647531e-01 1.958647531e-01 6.361508080e+00 6.361508080e+00 -2.235134414e+00 -2.235134414e+00 7.864843541e+00 7.864843541e+00 2.26 -4.726544182e-01 -4.726544182e-01 5.205952576e+00 5.205952576e+00 -2.584666046e+00 -2.584666046e+00 6.655572116e+00 6.655572116e+00 2.28 -1.087425267e+00 -1.087425267e+00 4.130536304e+00 4.130536304e+00 -2.902484742e+00 -2.902484742e+00 5.526888205e+00 5.526888205e+00 2.30 -1.651891593e+00 -1.651891593e+00 3.130541413e+00 3.130541413e+00 -3.190601716e+00 -3.190601716e+00 4.474119947e+00 4.474119947e+00 2.32 -2.169300173e+00 -2.169300173e+00 2.201504249e+00 2.201504249e+00 -3.450909866e+00 -3.450909866e+00 3.492846854e+00 3.492846854e+00 2.34 -2.642711141e+00 -2.642711141e+00 1.339202592e+00 1.339202592e+00 -3.685189882e+00 -3.685189882e+00 2.578887116e+00 2.578887116e+00 2.36 -3.075007868e+00 -3.075007868e+00 5.396434713e-01 5.396434713e-01 -3.895116072e+00 -3.895116072e+00 1.728285485e+00 1.728285485e+00 2.38 -3.468906366e+00 -3.468906366e+00 -2.009484424e-01 -2.009484424e-01 -4.082261922e+00 -4.082261922e+00 9.373017366e-01 9.373017366e-01 2.40 -3.826964192e+00 -3.826964192e+00 -8.861418633e-01 -8.861418633e-01 -4.248105384e+00 -4.248105384e+00 2.023997160e-01 2.023997160e-01 2.42 -4.151588935e+00 -4.151588935e+00 -1.519309419e+00 -1.519309419e+00 -4.394033948e+00 -4.394033948e+00 -4.797631163e-01 -4.797631163e-01 2.44 -4.445046264e+00 -4.445046264e+00 -2.103637667e+00 -2.103637667e+00 -4.521349486e+00 -4.521349486e+00 -1.112345625e+00 -1.112345625e+00 2.46 -4.709467569e+00 -4.709467569e+00 -2.642136607e+00 -2.642136607e+00 -4.631272891e+00 -4.631272891e+00 -1.698332437e+00 -1.698332437e+00 2.48 -4.946857233e+00 -4.946857233e+00 -3.137648773e+00 -3.137648773e+00 -4.724948545e+00 -4.724948545e+00 -2.240542954e+00 -2.240542954e+00 2.50 -5.159099519e+00 -5.159099519e+00 -3.592857857e+00 -3.592857857e+00 -4.803448627e+00 -4.803448627e+00 -2.741639903e+00 -2.741639903e+00 2.52 -5.347965115e+00 -5.347965115e+00 -4.010296918e+00 -4.010296918e+00 -4.867777268e+00 -4.867777268e+00 -3.204137466e+00 -3.204137466e+00 2.54 -5.515117356e+00 -5.515117356e+00 -4.392356214e+00 -4.392356214e+00 -4.918874610e+00 -4.918874610e+00 -3.630409034e+00 -3.630409034e+00 2.56 -5.662118110e+00 -5.662118110e+00 -4.741290627e+00 -4.741290627e+00 -4.957620751e+00 -4.957620751e+00 -4.022694556e+00 -4.022694556e+00 2.58 -5.790433380e+00 -5.790433380e+00 -5.059226735e+00 -5.059226735e+00 -4.984839631e+00 -4.984839631e+00 -4.383107536e+00 -4.383107536e+00 2.60 -5.901438615e+00 -5.901438615e+00 -5.348169550e+00 -5.348169550e+00 -5.001302877e+00 -5.001302877e+00 -4.713641692e+00 -4.713641692e+00 2.62 -5.996423742e+00 -5.996423742e+00 -5.610008902e+00 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