# 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 = NbZr # 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 5.807964438e+02 5.807964438e+02 nan nan 0.80 nan nan nan nan 5.494038167e+02 5.494038167e+02 nan nan 0.82 nan nan nan nan 5.195855174e+02 5.195855174e+02 nan nan 0.84 nan nan nan nan 4.912667467e+02 4.912667467e+02 nan nan 0.86 nan nan nan nan 4.643761052e+02 4.643761052e+02 nan nan 0.88 nan nan nan nan 4.388454442e+02 4.388454442e+02 nan nan 0.90 6.680971373e+02 6.680971373e+02 nan nan 4.146097232e+02 4.146097232e+02 nan nan 0.92 6.316908125e+02 6.316908125e+02 nan nan 3.916068737e+02 3.916068737e+02 nan nan 0.94 5.971249974e+02 5.971249974e+02 nan nan 3.697776680e+02 3.697776680e+02 nan nan 0.96 5.643116275e+02 5.643116275e+02 nan nan 3.490655947e+02 3.490655947e+02 nan nan 0.98 5.331666641e+02 5.331666641e+02 7.923580125e+02 7.923580125e+02 3.294167384e+02 3.294167384e+02 nan nan 1.00 5.036099165e+02 5.036099165e+02 7.497966837e+02 7.497966837e+02 3.107796652e+02 3.107796652e+02 7.554547331e+02 7.554547331e+02 1.02 4.755648731e+02 4.755648731e+02 7.093649650e+02 7.093649650e+02 2.931053131e+02 2.931053131e+02 7.151515968e+02 7.151515968e+02 1.04 4.489585390e+02 4.489585390e+02 6.709616587e+02 6.709616587e+02 2.763468869e+02 2.763468869e+02 6.768562789e+02 6.768562789e+02 1.06 4.237212807e+02 4.237212807e+02 6.344901702e+02 6.344901702e+02 2.604597575e+02 2.604597575e+02 6.404735892e+02 6.404735892e+02 1.08 3.997866773e+02 3.997866773e+02 5.998583078e+02 5.998583078e+02 2.454013656e+02 2.454013656e+02 6.059126640e+02 6.059126640e+02 1.10 3.770913782e+02 3.770913782e+02 5.669780883e+02 5.669780883e+02 2.311311298e+02 2.311311298e+02 5.730867753e+02 5.730867753e+02 1.12 3.555749669e+02 3.555749669e+02 5.357655528e+02 5.357655528e+02 2.176103583e+02 2.176103583e+02 5.419131504e+02 5.419131504e+02 1.14 3.351798306e+02 3.351798306e+02 5.061405893e+02 5.061405893e+02 2.048021649e+02 2.048021649e+02 5.123127978e+02 5.123127978e+02 1.16 3.158510353e+02 3.158510353e+02 4.780267635e+02 4.780267635e+02 1.926713874e+02 1.926713874e+02 4.842103410e+02 4.842103410e+02 1.18 2.975362064e+02 2.975362064e+02 4.513511561e+02 4.513511561e+02 1.811845114e+02 1.811845114e+02 4.575338592e+02 4.575338592e+02 1.20 2.801854144e+02 2.801854144e+02 4.260442077e+02 4.260442077e+02 1.703095959e+02 1.703095959e+02 4.322147348e+02 4.322147348e+02 1.22 2.637510657e+02 2.637510657e+02 4.020395699e+02 4.020395699e+02 1.600162024e+02 1.600162024e+02 4.081875078e+02 4.081875078e+02 1.24 2.481877975e+02 2.481877975e+02 3.792739630e+02 3.792739630e+02 1.502753277e+02 1.502753277e+02 3.853897356e+02 3.853897356e+02 1.26 2.334523782e+02 2.334523782e+02 3.576870398e+02 3.576870398e+02 1.410593390e+02 1.410593390e+02 3.637618598e+02 3.637618598e+02 1.28 2.195036112e+02 2.195036112e+02 3.372212548e+02 3.372212548e+02 1.323419120e+02 1.323419120e+02 3.432470777e+02 3.432470777e+02 1.30 2.063022434e+02 2.063022434e+02 3.178217399e+02 3.178217399e+02 1.240979716e+02 1.240979716e+02 3.237912200e+02 3.237912200e+02 1.32 1.938108776e+02 1.938108776e+02 2.994361842e+02 2.994361842e+02 1.163036358e+02 1.163036358e+02 3.053426338e+02 3.053426338e+02 1.34 1.819938885e+02 1.819938885e+02 2.820147206e+02 2.820147206e+02 1.089361606e+02 1.089361606e+02 2.878520698e+02 2.878520698e+02 1.36 1.708173426e+02 1.708173426e+02 2.655098155e+02 2.655098155e+02 1.019738894e+02 1.019738894e+02 2.712725756e+02 2.712725756e+02 1.38 1.602489213e+02 1.602489213e+02 2.498761647e+02 2.498761647e+02 9.539620247e+01 9.539620247e+01 2.555593923e+02 2.555593923e+02 1.40 1.502578477e+02 1.502578477e+02 2.350705930e+02 2.350705930e+02 8.918347019e+01 8.918347019e+01 2.406698565e+02 2.406698565e+02 1.42 1.408148165e+02 1.408148165e+02 2.210519586e+02 2.210519586e+02 8.331700764e+01 8.331700764e+01 2.265633064e+02 2.265633064e+02 1.44 1.318919265e+02 1.318919265e+02 2.077810611e+02 2.077810611e+02 7.777903126e+01 7.777903126e+01 2.132009914e+02 2.132009914e+02 1.46 1.234626171e+02 1.234626171e+02 1.952205540e+02 1.952205540e+02 7.255261758e+01 7.255261758e+01 2.005459865e+02 2.005459865e+02 1.48 1.155016063e+02 1.155016063e+02 1.833348611e+02 1.833348611e+02 6.762166365e+01 6.762166365e+01 1.885631092e+02 1.885631092e+02 1.50 1.079848325e+02 1.079848325e+02 1.720900957e+02 1.720900957e+02 6.297084918e+01 6.297084918e+01 1.772188416e+02 1.772188416e+02 1.52 1.008893981e+02 1.008893981e+02 1.614539844e+02 1.614539844e+02 5.858560053e+01 5.858560053e+01 1.664812543e+02 1.664812543e+02 1.54 9.419351628e+01 9.419351628e+01 1.513957935e+02 1.513957935e+02 5.445205612e+01 5.445205612e+01 1.563199350e+02 1.563199350e+02 1.56 8.787645952e+01 8.787645952e+01 1.418862588e+02 1.418862588e+02 5.055703342e+01 5.055703342e+01 1.467059187e+02 1.467059187e+02 1.58 8.191851072e+01 8.191851072e+01 1.328975188e+02 1.328975188e+02 4.688799750e+01 4.688799750e+01 1.376116229e+02 1.376116229e+02 1.60 7.630091637e+01 7.630091637e+01 1.244030500e+02 1.244030500e+02 4.343303084e+01 4.343303084e+01 1.290107837e+02 1.290107837e+02 1.62 7.100584187e+01 7.100584187e+01 1.163776063e+02 1.163776063e+02 4.018080459e+01 4.018080459e+01 1.208783958e+02 1.208783958e+02 1.64 6.601632883e+01 6.601632883e+01 1.087971597e+02 1.087971597e+02 3.712055110e+01 3.712055110e+01 1.131906551e+02 1.131906551e+02 1.66 6.131625418e+01 6.131625418e+01 1.016388448e+02 1.016388448e+02 3.424203760e+01 3.424203760e+01 1.059249034e+02 1.059249034e+02 1.68 5.689029120e+01 5.689029120e+01 9.488090471e+01 9.488090471e+01 3.153554119e+01 3.153554119e+01 9.905957579e+01 9.905957579e+01 1.70 5.272387231e+01 5.272387231e+01 8.850264042e+01 8.850264042e+01 2.899182486e+01 2.899182486e+01 9.257415031e+01 9.257415031e+01 1.72 4.880315334e+01 4.880315334e+01 8.248436136e+01 8.248436136e+01 2.660211455e+01 2.660211455e+01 8.644909993e+01 8.644909993e+01 1.74 4.511497968e+01 4.511497968e+01 7.680733895e+01 7.680733895e+01 2.435807745e+01 2.435807745e+01 8.066584651e+01 8.066584651e+01 1.76 4.164685372e+01 4.164685372e+01 7.145376183e+01 7.145376183e+01 2.225180101e+01 2.225180101e+01 7.520671689e+01 7.520671689e+01 1.78 3.838690382e+01 3.838690382e+01 6.640669307e+01 6.640669307e+01 2.027577308e+01 2.027577308e+01 7.005490086e+01 7.005490086e+01 1.80 3.532385479e+01 3.532385479e+01 6.165002956e+01 6.165002956e+01 1.842286294e+01 1.842286294e+01 6.519441112e+01 6.519441112e+01 1.82 3.244699950e+01 3.244699950e+01 5.716846288e+01 5.716846288e+01 1.668630309e+01 1.668630309e+01 6.061004485e+01 6.061004485e+01 1.84 2.974617193e+01 2.974617193e+01 5.294744213e+01 5.294744213e+01 1.505967198e+01 1.505967198e+01 5.628734719e+01 5.628734719e+01 1.86 2.721172142e+01 2.721172142e+01 4.897313843e+01 4.897313843e+01 1.353687747e+01 1.353687747e+01 5.221257619e+01 5.221257619e+01 1.88 2.483448800e+01 2.483448800e+01 4.523241084e+01 4.523241084e+01 1.211214107e+01 1.211214107e+01 4.837266941e+01 4.837266941e+01 1.90 2.260577893e+01 2.260577893e+01 4.171277400e+01 4.171277400e+01 1.077998287e+01 1.077998287e+01 4.475521201e+01 4.475521201e+01 1.92 2.051734632e+01 2.051734632e+01 3.840236717e+01 3.840236717e+01 9.535207258e+00 9.535207258e+00 4.134840629e+01 4.134840629e+01 1.94 1.856136564e+01 1.856136564e+01 3.528992457e+01 3.528992457e+01 8.372889124e+00 8.372889124e+00 3.814104251e+01 3.814104251e+01 1.96 1.673041538e+01 1.673041538e+01 3.236474722e+01 3.236474722e+01 7.288360899e+00 7.288360899e+00 3.512247116e+01 3.512247116e+01 1.98 1.501745755e+01 1.501745755e+01 2.961667596e+01 2.961667596e+01 6.277200056e+00 6.277200056e+00 3.228257637e+01 3.228257637e+01 2.00 1.341581907e+01 1.341581907e+01 2.703606565e+01 2.703606565e+01 5.335217239e+00 5.335217239e+00 2.961175060e+01 2.961175060e+01 2.02 1.191917405e+01 1.191917405e+01 2.461376071e+01 2.461376071e+01 4.458444961e+00 4.458444961e+00 2.710087044e+01 2.710087044e+01 2.04 1.052152688e+01 1.052152688e+01 2.234107157e+01 2.234107157e+01 3.643126795e+00 3.643126795e+00 2.474127349e+01 2.474127349e+01 2.06 9.217196081e+00 9.217196081e+00 2.020975234e+01 2.020975234e+01 2.885707089e+00 2.885707089e+00 2.252473634e+01 2.252473634e+01 2.08 8.000798927e+00 8.000798927e+00 1.821197948e+01 1.821197948e+01 2.182821175e+00 2.182821175e+00 2.044345353e+01 2.044345353e+01 2.10 6.867236759e+00 6.867236759e+00 1.634033132e+01 1.634033132e+01 1.531286004e+00 1.531286004e+00 1.849001748e+01 1.849001748e+01 2.12 5.811681008e+00 5.811681008e+00 1.458776875e+01 1.458776875e+01 9.280912566e-01 9.280912566e-01 1.665739929e+01 1.665739929e+01 2.14 4.829559847e+00 4.829559847e+00 1.294761656e+01 1.294761656e+01 3.703908540e-01 3.703908540e-01 1.493893051e+01 1.493893051e+01 2.16 3.916545460e+00 3.916545460e+00 1.141354581e+01 1.141354581e+01 -1.445051409e-01 -1.445051409e-01 1.332828568e+01 1.332828568e+01 2.18 3.068541939e+00 3.068541939e+00 9.979556934e+00 9.979556934e+00 -6.191382122e-01 -6.191382122e-01 1.181946568e+01 1.181946568e+01 2.20 2.281673722e+00 2.281673722e+00 8.639963635e+00 8.639963635e+00 -1.055908748e+00 -1.055908748e+00 1.040678187e+01 1.040678187e+01 2.22 1.552274565e+00 1.552274565e+00 7.389377538e+00 7.389377538e+00 -1.457083047e+00 -1.457083047e+00 9.084840947e+00 9.084840947e+00 2.24 8.768770782e-01 8.768770782e-01 6.222693576e+00 6.222693576e+00 -1.824799981e+00 -1.824799981e+00 7.848530540e+00 7.848530540e+00 2.26 2.522027037e-01 2.522027037e-01 5.135076000e+00 5.135076000e+00 -2.161077380e+00 -2.161077380e+00 6.693005392e+00 6.693005392e+00 2.28 -3.248478029e-01 -3.248478029e-01 4.121945093e+00 4.121945093e+00 -2.467818113e+00 -2.467818113e+00 5.613674268e+00 5.613674268e+00 2.30 -8.572034342e-01 -8.572034342e-01 3.178964494e+00 3.178964494e+00 -2.746815888e+00 -2.746815888e+00 4.606187442e+00 4.606187442e+00 2.32 -1.347631592e+00 -1.347631592e+00 2.302029092e+00 2.302029092e+00 -2.999760826e+00 -2.999760826e+00 3.666424748e+00 3.666424748e+00 2.34 -1.798746304e+00 -1.798746304e+00 1.487253518e+00 1.487253518e+00 -3.228244774e+00 -3.228244774e+00 2.790484227e+00 2.790484227e+00 2.36 -2.213016059e+00 -2.213016059e+00 7.309611698e-01 7.309611698e-01 -3.433766419e+00 -3.433766419e+00 1.974671284e+00 1.974671284e+00 2.38 -2.592771280e+00 -2.592771280e+00 2.967373684e-02 2.967373684e-02 -3.617736207e+00 -3.617736207e+00 1.215488352e+00 1.215488352e+00 2.40 -2.940211415e+00 -2.940211415e+00 -6.198987461e-01 -6.198987461e-01 -3.781481076e+00 -3.781481076e+00 5.096250616e-01 5.096250616e-01 2.42 -3.257411703e+00 -3.257411703e+00 -1.220867404e+00 -1.220867404e+00 -3.926249047e+00 -3.926249047e+00 -1.460511387e-01 -1.460511387e-01 2.44 -3.546329613e+00 -3.546329613e+00 -1.776173564e+00 -1.776173564e+00 -4.053213682e+00 -4.053213682e+00 -7.545039252e-01 -7.545039252e-01 2.46 -3.808810954e+00 -3.808810954e+00 -2.288597358e+00 -2.288597358e+00 -4.163478427e+00 -4.163478427e+00 -1.318536589e+00 -1.318536589e+00 2.48 -4.046595715e+00 -4.046595715e+00 -2.760765930e+00 -2.760765930e+00 -4.258080884e+00 -4.258080884e+00 -1.840800159e+00 -1.840800159e+00 2.50 -4.261323601e+00 -4.261323601e+00 -3.195161244e+00 -3.195161244e+00 -4.337997012e+00 -4.337997012e+00 -2.323801112e+00 -2.323801112e+00 2.52 -4.454539303e+00 -4.454539303e+00 -3.594127510e+00 -3.594127510e+00 -4.404145293e+00 -4.404145293e+00 -2.769908715e+00 -2.769908715e+00 2.54 -4.627697516e+00 -4.627697516e+00 -3.959878271e+00 -3.959878271e+00 -4.457390903e+00 -4.457390903e+00 -3.181362038e+00 -3.181362038e+00 2.56 -4.782167705e+00 -4.782167705e+00 -4.294503128e+00 -4.294503128e+00 -4.498549865e+00 -4.498549865e+00 -3.560276602e+00 -3.560276602e+00 2.58 -4.919238636e+00 -4.919238636e+00 -4.599974149e+00 -4.599974149e+00 -4.528393258e+00 -4.528393258e+00 -3.908650722e+00 -3.908650722e+00 2.60 -5.040122691e+00 -5.040122691e+00 -4.878151979e+00 -4.878151979e+00 -4.547651456e+00 -4.547651456e+00 -4.228371550e+00 -4.228371550e+00 2.62 -5.145959960e+00 -5.145959960e+00 -5.130791624e+00 -5.130791624e+00 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