# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = NbTa # 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 2024-03-01 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 1.765410141e+02 1.765410141e+02 nan nan 0.90 nan nan nan nan 1.662122568e+02 1.662122568e+02 nan nan 0.92 nan nan nan nan 1.564391605e+02 1.564391605e+02 nan nan 0.94 nan nan nan nan 1.471920073e+02 1.471920073e+02 nan nan 0.96 nan nan nan nan 1.384427065e+02 1.384427065e+02 nan nan 0.98 nan nan nan nan 1.301647033e+02 1.301647033e+02 nan nan 1.00 nan nan nan nan 1.223328916e+02 1.223328916e+02 nan nan 1.02 nan nan nan nan 1.149235329e+02 1.149235329e+02 nan nan 1.04 2.381465575e+02 2.381465575e+02 nan nan 1.079141790e+02 1.079141790e+02 nan nan 1.06 2.250765790e+02 2.250765790e+02 nan nan 1.012835998e+02 1.012835998e+02 nan nan 1.08 2.126523669e+02 2.126523669e+02 nan nan 9.501171489e+01 9.501171489e+01 nan nan 1.10 2.008433700e+02 2.008433700e+02 nan nan 8.907952955e+01 8.907952955e+01 nan nan 1.12 1.896204594e+02 1.896204594e+02 3.192509419e+02 3.192509419e+02 8.346907386e+01 8.346907386e+01 nan nan 1.14 1.789558620e+02 1.789558620e+02 3.031633075e+02 3.031633075e+02 7.816334573e+01 7.816334573e+01 3.002965199e+02 3.002965199e+02 1.16 1.688230978e+02 1.688230978e+02 2.877998673e+02 2.877998673e+02 7.314625707e+01 7.314625707e+01 2.854838665e+02 2.854838665e+02 1.18 1.591969200e+02 1.591969200e+02 2.731299593e+02 2.731299593e+02 6.840258306e+01 6.840258306e+01 2.713222153e+02 2.713222153e+02 1.20 1.500532573e+02 1.500532573e+02 2.591241715e+02 2.591241715e+02 6.391791431e+01 6.391791431e+01 2.577846707e+02 2.577846707e+02 1.22 1.413691601e+02 1.413691601e+02 2.457542928e+02 2.457542928e+02 5.967861183e+01 5.967861183e+01 2.448454078e+02 2.448454078e+02 1.24 1.331227478e+02 1.331227478e+02 2.329932645e+02 2.329932645e+02 5.567176446e+01 5.567176446e+01 2.324796312e+02 2.324796312e+02 1.26 1.252931597e+02 1.252931597e+02 2.208151346e+02 2.208151346e+02 5.188514883e+01 5.188514883e+01 2.206635343e+02 2.206635343e+02 1.28 1.178605075e+02 1.178605075e+02 2.091950141e+02 2.091950141e+02 4.830719154e+01 4.830719154e+01 2.093742614e+02 2.093742614e+02 1.30 1.108058301e+02 1.108058301e+02 1.981090339e+02 1.981090339e+02 4.492693356e+01 4.492693356e+01 1.985898701e+02 1.985898701e+02 1.32 1.041110511e+02 1.041110511e+02 1.875343046e+02 1.875343046e+02 4.173399653e+01 4.173399653e+01 1.882892961e+02 1.882892961e+02 1.34 9.775893718e+01 9.775893718e+01 1.774488770e+02 1.774488770e+02 3.871855109e+01 3.871855109e+01 1.784523184e+02 1.784523184e+02 1.36 9.173305958e+01 9.173305958e+01 1.678317050e+02 1.678317050e+02 3.587128697e+01 3.587128697e+01 1.690595271e+02 1.690595271e+02 1.38 8.601775644e+01 8.601775644e+01 1.586626088e+02 1.586626088e+02 3.318338473e+01 3.318338473e+01 1.600922909e+02 1.600922909e+02 1.40 8.059809748e+01 8.059809748e+01 1.499222408e+02 1.499222408e+02 3.064648909e+01 3.064648909e+01 1.515327274e+02 1.515327274e+02 1.42 7.545985004e+01 7.545985004e+01 1.415920519e+02 1.415920519e+02 2.825268387e+01 2.825268387e+01 1.433636731e+02 1.433636731e+02 1.44 7.058944675e+01 7.058944675e+01 1.336542598e+02 1.336542598e+02 2.599446817e+01 2.599446817e+01 1.355686561e+02 1.355686561e+02 1.46 6.597395477e+01 6.597395477e+01 1.260918178e+02 1.260918178e+02 2.386473404e+01 2.386473404e+01 1.281318680e+02 1.281318680e+02 1.48 6.160104636e+01 6.160104636e+01 1.188883856e+02 1.188883856e+02 2.185674529e+01 2.185674529e+01 1.210381386e+02 1.210381386e+02 1.50 5.745897087e+01 5.745897087e+01 1.120283006e+02 1.120283006e+02 1.996411753e+01 1.996411753e+01 1.142729109e+02 1.142729109e+02 1.52 5.353652799e+01 5.353652799e+01 1.054965512e+02 1.054965512e+02 1.818079934e+01 1.818079934e+01 1.078222164e+02 1.078222164e+02 1.54 4.982304233e+01 4.982304233e+01 9.927874976e+01 9.927874976e+01 1.650105445e+01 1.650105445e+01 1.016726526e+02 1.016726526e+02 1.56 4.630833903e+01 4.630833903e+01 9.336110821e+01 9.336110821e+01 1.491944492e+01 1.491944492e+01 9.581136052e+01 9.581136052e+01 1.58 4.298272064e+01 4.298272064e+01 8.773041343e+01 8.773041343e+01 1.343081526e+01 1.343081526e+01 9.022600326e+01 9.022600326e+01 1.60 3.983694497e+01 3.983694497e+01 8.237400416e+01 8.237400416e+01 1.203027744e+01 1.203027744e+01 8.490474553e+01 8.490474553e+01 1.62 3.686220405e+01 3.686220405e+01 7.727974874e+01 7.727974874e+01 1.071319669e+01 1.071319669e+01 7.983623386e+01 7.983623386e+01 1.64 3.405010395e+01 3.405010395e+01 7.243602363e+01 7.243602363e+01 9.475178104e+00 9.475178104e+00 7.500957759e+01 7.500957759e+01 1.66 3.139264569e+01 3.139264569e+01 6.783169287e+01 6.783169287e+01 8.312054009e+00 8.312054009e+00 7.041433062e+01 7.041433062e+01 1.68 2.888220687e+01 2.888220687e+01 6.345608834e+01 6.345608834e+01 7.219871964e+00 7.219871964e+00 6.604047383e+01 6.604047383e+01 1.70 2.651152426e+01 2.651152426e+01 5.929899074e+01 5.929899074e+01 6.194883466e+00 6.194883466e+00 6.187839824e+01 6.187839824e+01 1.72 2.427367717e+01 2.427367717e+01 5.535061141e+01 5.535061141e+01 5.233533255e+00 5.233533255e+00 5.791888873e+01 5.791888873e+01 1.74 2.216207154e+01 2.216207154e+01 5.160157482e+01 5.160157482e+01 4.332449199e+00 4.332449199e+00 5.415310850e+01 5.415310850e+01 1.76 2.017042483e+01 2.017042483e+01 4.804290174e+01 4.804290174e+01 3.488432738e+00 3.488432738e+00 5.057258403e+01 5.057258403e+01 1.78 1.829275158e+01 1.829275158e+01 4.466599315e+01 4.466599315e+01 2.698449838e+00 2.698449838e+00 4.716919070e+01 4.716919070e+01 1.80 1.652334962e+01 1.652334962e+01 4.146261471e+01 4.146261471e+01 1.959622442e+00 1.959622442e+00 4.393513890e+01 4.393513890e+01 1.82 1.485678695e+01 1.485678695e+01 3.842488188e+01 3.842488188e+01 1.269220375e+00 1.269220375e+00 4.086296077e+01 4.086296077e+01 1.84 1.328788921e+01 1.328788921e+01 3.554524566e+01 3.554524566e+01 6.246536937e-01 6.246536937e-01 3.794549735e+01 3.794549735e+01 1.86 1.181172770e+01 1.181172770e+01 3.281647883e+01 3.281647883e+01 2.346544386e-02 2.346544386e-02 3.517588632e+01 3.517588632e+01 1.88 1.042360804e+01 1.042360804e+01 3.023166283e+01 3.023166283e+01 -5.366751953e-01 -5.366751953e-01 3.254755016e+01 3.254755016e+01 1.90 9.119059223e+00 9.119059223e+00 2.778417504e+01 2.778417504e+01 -1.057979395e+00 -1.057979395e+00 3.005418476e+01 3.005418476e+01 1.92 7.893823293e+00 7.893823293e+00 2.546767673e+01 2.546767673e+01 -1.542544819e+00 -1.542544819e+00 2.768974855e+01 2.768974855e+01 1.94 6.743845432e+00 6.743845432e+00 2.327610131e+01 2.327610131e+01 -1.992361431e+00 -1.992361431e+00 2.544845199e+01 2.544845199e+01 1.96 5.665264526e+00 5.665264526e+00 2.120364320e+01 2.120364320e+01 -2.409317002e+00 -2.409317002e+00 2.332474746e+01 2.332474746e+01 1.98 4.654404162e+00 4.654404162e+00 1.924474706e+01 1.924474706e+01 -2.795202315e+00 -2.795202315e+00 2.131331960e+01 2.131331960e+01 2.00 3.707764036e+00 3.707764036e+00 1.739409749e+01 1.739409749e+01 -3.151716102e+00 -3.151716102e+00 1.940907596e+01 1.940907596e+01 2.02 2.822011768e+00 2.822011768e+00 1.564660910e+01 1.564660910e+01 -3.480469716e+00 -3.480469716e+00 1.760713809e+01 1.760713809e+01 2.04 1.993975084e+00 1.993975084e+00 1.399741706e+01 1.399741706e+01 -3.782991554e+00 -3.782991554e+00 1.590283292e+01 1.590283292e+01 2.06 1.220634365e+00 1.220634365e+00 1.244186789e+01 1.244186789e+01 -4.060731248e+00 -4.060731248e+00 1.429168447e+01 1.429168447e+01 2.08 4.991155315e-01 4.991155315e-01 1.097551081e+01 1.097551081e+01 -4.315063642e+00 -4.315063642e+00 1.276940595e+01 1.276940595e+01 2.10 -1.733167331e-01 -1.733167331e-01 9.594089235e+00 9.594089235e+00 -4.547292547e+00 -4.547292547e+00 1.133189213e+01 1.133189213e+01 2.12 -7.992654557e-01 -7.992654557e-01 8.293532777e+00 8.293532777e+00 -4.758654307e+00 -4.758654307e+00 9.975211953e+00 9.975211953e+00 2.14 -1.381207545e+00 -1.381207545e+00 7.069949470e+00 7.069949470e+00 -4.950321183e+00 -4.950321183e+00 8.695601555e+00 8.695601555e+00 2.16 -1.921499678e+00 -1.921499678e+00 5.919618343e+00 5.919618343e+00 -5.123404543e+00 -5.123404543e+00 7.489457462e+00 7.489457462e+00 2.18 -2.422383917e+00 -2.422383917e+00 4.838982298e+00 4.838982298e+00 -5.278957906e+00 -5.278957906e+00 6.353330098e+00 6.353330098e+00 2.20 -2.885993065e+00 -2.885993065e+00 3.824641256e+00 3.824641256e+00 -5.417979808e+00 -5.417979808e+00 5.283917534e+00 5.283917534e+00 2.22 -3.314355778e+00 -3.314355778e+00 2.873345599e+00 2.873345599e+00 -5.541416534e+00 -5.541416534e+00 4.278059493e+00 4.278059493e+00 2.24 -3.709401439e+00 -3.709401439e+00 1.981989860e+00 1.981989860e+00 -5.650164698e+00 -5.650164698e+00 3.332731579e+00 3.332731579e+00 2.26 -4.072964808e+00 -4.072964808e+00 1.147606685e+00 1.147606685e+00 -5.745073688e+00 -5.745073688e+00 2.445039743e+00 2.445039743e+00 2.28 -4.406790456e+00 -4.406790456e+00 3.673610224e-01 3.673610224e-01 -5.826947993e+00 -5.826947993e+00 1.612214959e+00 1.612214959e+00 2.30 -4.712537000e+00 -4.712537000e+00 -3.614554360e-01 -3.614554360e-01 -5.896549398e+00 -5.896549398e+00 8.316081182e-01 8.316081182e-01 2.32 -4.991781135e+00 -4.991781135e+00 -1.041429600e+00 -1.041429600e+00 -5.954599073e+00 -5.954599073e+00 1.006851196e-01 1.006851196e-01 2.34 -5.246021488e+00 -5.246021488e+00 -1.675032103e+00 -1.675032103e+00 -6.001779548e+00 -6.001779548e+00 -5.829778460e-01 -5.829778460e-01 2.36 -5.476682285e+00 -5.476682285e+00 -2.264622218e+00 -2.264622218e+00 -6.038736589e+00 -6.038736589e+00 -1.221698823e+00 -1.221698823e+00 2.38 -5.685116859e+00 -5.685116859e+00 -2.812452573e+00 -2.812452573e+00 -6.066080974e+00 -6.066080974e+00 -1.817694439e+00 -1.817694439e+00 2.40 -5.872610992e+00 -5.872610992e+00 -3.320673673e+00 -3.320673673e+00 -6.084390179e+00 -6.084390179e+00 -2.373084083e+00 -2.373084083e+00 2.42 -6.040386096e+00 -6.040386096e+00 -3.791338239e+00 -3.791338239e+00 -6.094209978e+00 -6.094209978e+00 -2.889893914e+00 -2.889893914e+00 2.44 -6.189602259e+00 -6.189602259e+00 -4.226405373e+00 -4.226405373e+00 -6.096055955e+00 -6.096055955e+00 -3.370060717e+00 -3.370060717e+00 2.46 -6.321361144e+00 -6.321361144e+00 -4.627744542e+00 -4.627744542e+00 -6.090414944e+00 -6.090414944e+00 -3.815435596e+00 -3.815435596e+00 2.48 -6.436708751e+00 -6.436708751e+00 -4.997139416e+00 -4.997139416e+00 -6.077746393e+00 -6.077746393e+00 -4.227787532e+00 -4.227787532e+00 2.50 -6.536638060e+00 -6.536638060e+00 -5.336291529e+00 -5.336291529e+00 -6.058483658e+00 -6.058483658e+00 -4.608806787e+00 -4.608806787e+00 2.52 -6.622091544e+00 -6.622091544e+00 -5.646823806e+00 -5.646823806e+00 -6.033035234e+00 -6.033035234e+00 -4.960108186e+00 -4.960108186e+00 2.54 -6.693963572e+00 -6.693963572e+00 -5.930283941e+00 -5.930283941e+00 -6.001785923e+00 -6.001785923e+00 -5.283234253e+00 -5.283234253e+00 2.56 -6.753102695e+00 -6.753102695e+00 -6.188147626e+00 -6.188147626e+00 -5.965097718e+00 -5.965097718e+00 -5.579658237e+00 -5.579658237e+00 2.58 -6.800313829e+00 -6.800313829e+00 -6.421821663e+00 -6.421821663e+00 -5.923201586e+00 -5.923201586e+00 -5.850787006e+00 -5.850787006e+00 2.60 -6.836360339e+00 -6.836360339e+00 -6.632646937e+00 -6.632646937e+00 -5.876265769e+00 -5.876265769e+00 -6.097963829e+00 -6.097963829e+00 2.62 -6.861966026e+00 -6.861966026e+00 -6.821901270e+00 -6.821901270e+00 -5.825249940e+00 -5.825249940e+00 -6.322471048e+00 -6.322471048e+00 2.64 -6.877817017e+00 -6.877817017e+00 -6.990802156e+00 -6.990802156e+00 -5.770037902e+00 -5.770037902e+00 -6.525532641e+00 -6.525532641e+00 2.66 -6.884563573e+00 -6.884563573e+00 -7.140509383e+00 -7.140509383e+00 -5.710893989e+00 -5.710893989e+00 -6.708316684e+00 -6.708316684e+00 2.68 -6.882821812e+00 -6.882821812e+00 -7.272127549e+00 -7.272127549e+00 -5.648065673e+00 -5.648065673e+00 -6.871937712e+00 -6.871937712e+00 2.70 -6.873175351e+00 -6.873175351e+00 -7.386708467e+00 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