# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 1.572107834e+03 1.572107834e+03 nan nan 0.76 nan nan nan nan nan nan 1.381282149e+03 1.381282149e+03 nan nan 0.78 nan nan nan nan nan nan 1.215818212e+03 1.215818212e+03 nan nan 0.80 nan nan nan nan nan nan 1.071316167e+03 1.071316167e+03 nan nan 0.82 nan nan nan nan nan nan 9.459763965e+02 9.459763965e+02 nan nan 0.84 nan nan nan nan 8.371005246e+02 8.371005246e+02 8.366611235e+02 8.366611235e+02 nan nan 0.86 nan nan nan nan 7.415624948e+02 7.415624948e+02 7.410367394e+02 7.410367394e+02 nan nan 0.88 nan nan nan nan 6.580387901e+02 6.580387901e+02 6.575072119e+02 6.575072119e+02 nan nan 0.90 nan nan nan nan 5.849727714e+02 5.849727714e+02 5.843221772e+02 5.843221772e+02 nan nan 0.92 nan nan nan nan 5.206371611e+02 5.206371611e+02 5.199916709e+02 5.199916709e+02 nan nan 0.94 9.148476074e+02 9.148476074e+02 nan nan 4.640925503e+02 4.640925503e+02 4.637594231e+02 4.637594231e+02 nan nan 0.96 8.165730016e+02 8.165730016e+02 nan nan 4.146401681e+02 4.146401681e+02 4.145295474e+02 4.145295474e+02 nan nan 0.98 7.296247947e+02 7.296247947e+02 nan nan 3.713970434e+02 3.713970434e+02 3.714300287e+02 3.714300287e+02 nan nan 1.00 6.520820291e+02 6.520820291e+02 nan nan 3.331993081e+02 3.331993081e+02 3.335142181e+02 3.335142181e+02 nan nan 1.02 5.830965057e+02 5.830965057e+02 nan nan 2.998119009e+02 2.998119009e+02 3.001629844e+02 3.001629844e+02 nan nan 1.04 5.221901160e+02 5.221901160e+02 nan nan 2.702718250e+02 2.702718250e+02 2.710355874e+02 2.710355874e+02 nan nan 1.06 4.682052051e+02 4.682052051e+02 nan nan 2.447681513e+02 2.447681513e+02 2.455887953e+02 2.455887953e+02 nan nan 1.08 4.202431198e+02 4.202431198e+02 7.092735794e+02 7.092735794e+02 2.222001718e+02 2.222001718e+02 2.227209808e+02 2.227209808e+02 8.574813514e+02 8.574813514e+02 1.10 3.779509972e+02 3.779509972e+02 6.415224007e+02 6.415224007e+02 2.022445109e+02 2.022445109e+02 2.024611284e+02 2.024611284e+02 7.691120802e+02 7.691120802e+02 1.12 3.403773491e+02 3.403773491e+02 5.809119409e+02 5.809119409e+02 1.846195740e+02 1.846195740e+02 1.847129959e+02 1.847129959e+02 6.915975684e+02 6.915975684e+02 1.14 3.066542908e+02 3.066542908e+02 5.267106933e+02 5.267106933e+02 1.690582061e+02 1.690582061e+02 1.690650283e+02 1.690650283e+02 6.239227838e+02 6.239227838e+02 1.16 2.766985914e+02 2.766985914e+02 4.772219457e+02 4.772219457e+02 1.549353676e+02 1.549353676e+02 1.551183670e+02 1.551183670e+02 5.649465459e+02 5.649465459e+02 1.18 2.500615759e+02 2.500615759e+02 4.321189597e+02 4.321189597e+02 1.420407854e+02 1.420407854e+02 1.422137250e+02 1.422137250e+02 5.126476196e+02 5.126476196e+02 1.20 2.261480674e+02 2.261480674e+02 3.911644694e+02 3.911644694e+02 1.302602416e+02 1.302602416e+02 1.304732325e+02 1.304732325e+02 4.656461097e+02 4.656461097e+02 1.22 2.055208900e+02 2.055208900e+02 3.540491957e+02 3.540491957e+02 1.195322313e+02 1.195322313e+02 1.197707679e+02 1.197707679e+02 4.228800680e+02 4.228800680e+02 1.24 1.869751977e+02 1.869751977e+02 3.206318456e+02 3.206318456e+02 1.098031395e+02 1.098031395e+02 1.099956976e+02 1.099956976e+02 3.844202845e+02 3.844202845e+02 1.26 1.702516876e+02 1.702516876e+02 2.907391834e+02 2.907391834e+02 1.009907236e+02 1.009907236e+02 1.011635124e+02 1.011635124e+02 3.496321580e+02 3.496321580e+02 1.28 1.552642133e+02 1.552642133e+02 2.638221181e+02 2.638221181e+02 9.295009050e+01 9.295009050e+01 9.303630282e+01 9.303630282e+01 3.177641700e+02 3.177641700e+02 1.30 1.418446002e+02 1.418446002e+02 2.393472617e+02 2.393472617e+02 8.549836764e+01 8.549836764e+01 8.553845969e+01 8.553845969e+01 2.887417060e+02 2.887417060e+02 1.32 1.295325227e+02 1.295325227e+02 2.172122669e+02 2.172122669e+02 7.859410465e+01 7.859410465e+01 7.854684204e+01 7.854684204e+01 2.623887855e+02 2.623887855e+02 1.34 1.183219530e+02 1.183219530e+02 1.972633521e+02 1.972633521e+02 7.226229940e+01 7.226229940e+01 7.205000966e+01 7.205000966e+01 2.384943309e+02 2.384943309e+02 1.36 1.083230502e+02 1.083230502e+02 1.791896779e+02 1.791896779e+02 6.638353905e+01 6.638353905e+01 6.605133970e+01 6.605133970e+01 2.166951924e+02 2.166951924e+02 1.38 9.923688186e+01 9.923688186e+01 1.626165851e+02 1.626165851e+02 6.081702914e+01 6.081702914e+01 6.056084844e+01 6.056084844e+01 1.970315856e+02 1.970315856e+02 1.40 9.095393399e+01 9.095393399e+01 1.475384252e+02 1.475384252e+02 5.559306296e+01 5.559306296e+01 5.537559810e+01 5.537559810e+01 1.792781698e+02 1.792781698e+02 1.42 8.349198672e+01 8.349198672e+01 1.338207077e+02 1.338207077e+02 5.063919677e+01 5.063919677e+01 5.038639598e+01 5.038639598e+01 1.629220778e+02 1.629220778e+02 1.44 7.669697972e+01 7.669697972e+01 1.213793656e+02 1.213793656e+02 4.602802099e+01 4.602802099e+01 4.579354963e+01 4.579354963e+01 1.479740381e+02 1.479740381e+02 1.46 7.043661708e+01 7.043661708e+01 1.101955803e+02 1.101955803e+02 4.178518303e+01 4.178518303e+01 4.165451602e+01 4.165451602e+01 1.343638558e+02 1.343638558e+02 1.48 6.468623086e+01 6.468623086e+01 1.004329121e+02 1.004329121e+02 3.794766586e+01 3.794766586e+01 3.790843908e+01 3.790843908e+01 1.219912367e+02 1.219912367e+02 1.50 5.942996866e+01 5.942996866e+01 9.158339912e+01 9.158339912e+01 3.446472068e+01 3.446472068e+01 3.444422443e+01 3.444422443e+01 1.107221838e+02 1.107221838e+02 1.52 5.466726413e+01 5.466726413e+01 8.350169150e+01 8.350169150e+01 3.124978407e+01 3.124978407e+01 3.126003966e+01 3.126003966e+01 1.004259322e+02 1.004259322e+02 1.54 5.032942547e+01 5.032942547e+01 7.607425476e+01 7.607425476e+01 2.825421439e+01 2.825421439e+01 2.836181860e+01 2.836181860e+01 9.114859599e+01 9.114859599e+01 1.56 4.630196787e+01 4.630196787e+01 6.928499942e+01 6.928499942e+01 2.548700728e+01 2.548700728e+01 2.570372973e+01 2.570372973e+01 8.264769903e+01 8.264769903e+01 1.58 4.251899008e+01 4.251899008e+01 6.299393157e+01 6.299393157e+01 2.289320391e+01 2.289320391e+01 2.326851473e+01 2.326851473e+01 7.491462902e+01 7.491462902e+01 1.60 3.899496711e+01 3.899496711e+01 5.711152020e+01 5.711152020e+01 2.044368724e+01 2.044368724e+01 2.092522480e+01 2.092522480e+01 6.793666017e+01 6.793666017e+01 1.62 3.568149130e+01 3.568149130e+01 5.174153753e+01 5.174153753e+01 1.818474344e+01 1.818474344e+01 1.868678652e+01 1.868678652e+01 6.139845265e+01 6.139845265e+01 1.64 3.247231000e+01 3.247231000e+01 4.702166635e+01 4.702166635e+01 1.619046010e+01 1.619046010e+01 1.664565073e+01 1.664565073e+01 5.554853550e+01 5.554853550e+01 1.66 2.954751225e+01 2.954751225e+01 4.284469154e+01 4.284469154e+01 1.442063814e+01 1.442063814e+01 1.480219733e+01 1.480219733e+01 5.044235530e+01 5.044235530e+01 1.68 2.692509180e+01 2.692509180e+01 3.908314229e+01 3.908314229e+01 1.281371648e+01 1.281371648e+01 1.315005153e+01 1.315005153e+01 4.560712621e+01 4.560712621e+01 1.70 2.450797857e+01 2.450797857e+01 3.571284538e+01 3.571284538e+01 1.137295091e+01 1.137295091e+01 1.169157126e+01 1.169157126e+01 4.123897416e+01 4.123897416e+01 1.72 2.221340947e+01 2.221340947e+01 3.267410679e+01 3.267410679e+01 1.006867807e+01 1.006867807e+01 1.035888708e+01 1.035888708e+01 3.727756656e+01 3.727756656e+01 1.74 2.002483792e+01 2.002483792e+01 2.988589303e+01 2.988589303e+01 8.858649114e+00 8.858649114e+00 9.103347037e+00 9.103347037e+00 3.370027072e+01 3.370027072e+01 1.76 1.796228101e+01 1.796228101e+01 2.729478325e+01 2.729478325e+01 7.732115250e+00 7.732115250e+00 7.931875851e+00 7.931875851e+00 3.055975673e+01 3.055975673e+01 1.78 1.603680880e+01 1.603680880e+01 2.484897953e+01 2.484897953e+01 6.667423575e+00 6.667423575e+00 6.832642742e+00 6.832642742e+00 2.774523216e+01 2.774523216e+01 1.80 1.421950196e+01 1.421950196e+01 2.254303409e+01 2.254303409e+01 5.652783761e+00 5.652783761e+00 5.823552594e+00 5.823552594e+00 2.506701950e+01 2.506701950e+01 1.82 1.248514204e+01 1.248514204e+01 2.043332398e+01 2.043332398e+01 4.728257736e+00 4.728257736e+00 4.905803989e+00 4.905803989e+00 2.260360886e+01 2.260360886e+01 1.84 1.086095355e+01 1.086095355e+01 1.852352864e+01 1.852352864e+01 3.902810267e+00 3.902810267e+00 4.076304678e+00 4.076304678e+00 2.041375425e+01 2.041375425e+01 1.86 9.410667978e+00 9.410667978e+00 1.680593762e+01 1.680593762e+01 3.177283020e+00 3.177283020e+00 3.269109051e+00 3.269109051e+00 1.848580635e+01 1.848580635e+01 1.88 8.153568507e+00 8.153568507e+00 1.528078000e+01 1.528078000e+01 2.455750263e+00 2.455750263e+00 2.435578762e+00 2.435578762e+00 1.677619413e+01 1.677619413e+01 1.90 7.016717336e+00 7.016717336e+00 1.388934958e+01 1.388934958e+01 1.715528561e+00 1.715528561e+00 1.680279805e+00 1.680279805e+00 1.521998961e+01 1.521998961e+01 1.92 5.962392436e+00 5.962392436e+00 1.261414923e+01 1.261414923e+01 1.072016632e+00 1.072016632e+00 9.854571212e-01 9.854571212e-01 1.380209006e+01 1.380209006e+01 1.94 4.989350597e+00 4.989350597e+00 1.144627752e+01 1.144627752e+01 5.193734768e-01 5.193734768e-01 3.472665126e-01 3.472665126e-01 1.251392887e+01 1.251392887e+01 1.96 4.110627410e+00 4.110627410e+00 1.037760894e+01 1.037760894e+01 4.895231981e-02 4.895231981e-02 -2.014976740e-01 -2.014976740e-01 1.130597757e+01 1.130597757e+01 1.98 3.315823301e+00 3.315823301e+00 9.396706434e+00 9.396706434e+00 -3.609887743e-01 -3.609887743e-01 -6.407967900e-01 -6.407967900e-01 1.013529070e+01 1.013529070e+01 2.00 2.579617757e+00 2.579617757e+00 8.469304120e+00 8.469304120e+00 -7.320086037e-01 -7.320086037e-01 -1.012151063e+00 -1.012151063e+00 9.029699743e+00 9.029699743e+00 2.02 1.883373599e+00 1.883373599e+00 7.601184231e+00 7.601184231e+00 -1.089961428e+00 -1.089961428e+00 -1.355102981e+00 -1.355102981e+00 8.022106061e+00 8.022106061e+00 2.04 1.213375503e+00 1.213375503e+00 6.721399115e+00 6.721399115e+00 -1.453319266e+00 -1.453319266e+00 -1.691603575e+00 -1.691603575e+00 7.111976230e+00 7.111976230e+00 2.06 5.940315948e-01 5.940315948e-01 5.838247246e+00 5.838247246e+00 -1.810789997e+00 -1.810789997e+00 -2.018433423e+00 -2.018433423e+00 6.298102821e+00 6.298102821e+00 2.08 5.045776110e-02 5.045776110e-02 4.997061040e+00 4.997061040e+00 -2.143752217e+00 -2.143752217e+00 -2.330971989e+00 -2.330971989e+00 5.554056118e+00 5.554056118e+00 2.10 -4.387369603e-01 -4.387369603e-01 4.198477119e+00 4.198477119e+00 -2.465805577e+00 -2.465805577e+00 -2.636670209e+00 -2.636670209e+00 4.865905647e+00 4.865905647e+00 2.12 -8.690458834e-01 -8.690458834e-01 3.451840213e+00 3.451840213e+00 -2.769999854e+00 -2.769999854e+00 -2.923627474e+00 -2.923627474e+00 4.241804073e+00 4.241804073e+00 2.14 -1.364786367e+00 -1.364786367e+00 2.738641871e+00 2.738641871e+00 -3.062411909e+00 -3.062411909e+00 -3.190621920e+00 -3.190621920e+00 3.678348923e+00 3.678348923e+00 2.16 -1.905285838e+00 -1.905285838e+00 2.043841700e+00 2.043841700e+00 -3.350828346e+00 -3.350828346e+00 -3.441129517e+00 -3.441129517e+00 3.152944462e+00 3.152944462e+00 2.18 -2.387630739e+00 -2.387630739e+00 1.391397442e+00 1.391397442e+00 -3.616156155e+00 -3.616156155e+00 -3.663729916e+00 -3.663729916e+00 2.655107440e+00 2.655107440e+00 2.20 -2.805735204e+00 -2.805735204e+00 8.218438140e-01 8.218438140e-01 -3.828894221e+00 -3.828894221e+00 -3.851517419e+00 -3.851517419e+00 2.187898682e+00 2.187898682e+00 2.22 -3.223511385e+00 -3.223511385e+00 2.645367497e-01 2.645367497e-01 -4.031013905e+00 -4.031013905e+00 -4.035963540e+00 -4.035963540e+00 1.669843535e+00 1.669843535e+00 2.24 -3.558534968e+00 -3.558534968e+00 -2.095461948e-01 -2.095461948e-01 -4.190094565e+00 -4.190094565e+00 -4.189522067e+00 -4.189522067e+00 1.143183788e+00 1.143183788e+00 2.26 -3.857144631e+00 -3.857144631e+00 -6.746280149e-01 -6.746280149e-01 -4.345521108e+00 -4.345521108e+00 -4.339352451e+00 -4.339352451e+00 6.222624051e-01 6.222624051e-01 2.28 -4.123932827e+00 -4.123932827e+00 -1.126639886e+00 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