# 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 = TaTi # 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 7.494042834e+02 7.494042834e+02 nan nan 0.76 nan nan nan nan nan nan 7.022740139e+02 7.022740139e+02 nan nan 0.78 nan nan nan nan nan nan 6.572554388e+02 6.572554388e+02 nan nan 0.80 nan nan nan nan nan nan 6.139284722e+02 6.139284722e+02 nan nan 0.82 nan nan nan nan nan nan 5.699794770e+02 5.699794770e+02 nan nan 0.84 nan nan nan nan 5.285299846e+02 5.285299846e+02 5.277194265e+02 5.277194265e+02 nan nan 0.86 nan nan nan nan 4.869104687e+02 4.869104687e+02 4.869368768e+02 4.869368768e+02 nan nan 0.88 nan nan nan nan 4.478103893e+02 4.478103893e+02 4.482929538e+02 4.482929538e+02 nan nan 0.90 nan nan nan nan 4.098475028e+02 4.098475028e+02 4.106729741e+02 4.106729741e+02 nan nan 0.92 nan nan nan nan 3.734758279e+02 3.734758279e+02 3.739183982e+02 3.739183982e+02 nan nan 0.94 5.785176656e+02 5.785176656e+02 nan nan 3.392776325e+02 3.392776325e+02 3.393065813e+02 3.393065813e+02 nan nan 0.96 5.262646209e+02 5.262646209e+02 nan nan 3.063075718e+02 3.063075718e+02 3.064162141e+02 3.064162141e+02 nan nan 0.98 4.754550697e+02 4.754550697e+02 nan nan 2.746646279e+02 2.746646279e+02 2.752264579e+02 2.752264579e+02 nan nan 1.00 4.272903059e+02 4.272903059e+02 nan nan 2.452972454e+02 2.452972454e+02 2.460926980e+02 2.460926980e+02 nan nan 1.02 3.812386852e+02 3.812386852e+02 nan nan 2.183080635e+02 2.183080635e+02 2.188751324e+02 2.188751324e+02 nan nan 1.04 3.371788389e+02 3.371788389e+02 nan nan 1.932300289e+02 1.932300289e+02 1.937214599e+02 1.937214599e+02 nan nan 1.06 2.964590181e+02 2.964590181e+02 nan nan 1.700604638e+02 1.700604638e+02 1.704215945e+02 1.704215945e+02 nan nan 1.08 2.590627786e+02 2.590627786e+02 3.742369931e+02 3.742369931e+02 1.487842587e+02 1.487842587e+02 1.488054300e+02 1.488054300e+02 4.063279926e+02 4.063279926e+02 1.10 2.246601078e+02 2.246601078e+02 3.318358549e+02 3.318358549e+02 1.295850826e+02 1.295850826e+02 1.292865918e+02 1.292865918e+02 3.549595260e+02 3.549595260e+02 1.12 1.938499846e+02 1.938499846e+02 2.930954948e+02 2.930954948e+02 1.123596663e+02 1.123596663e+02 1.120553941e+02 1.120553941e+02 3.103047544e+02 3.103047544e+02 1.14 1.667793067e+02 1.667793067e+02 2.582808005e+02 2.582808005e+02 9.728152986e+01 9.728152986e+01 9.710466834e+01 9.710466834e+01 2.718872201e+02 2.718872201e+02 1.16 1.436281005e+02 1.436281005e+02 2.269283442e+02 2.269283442e+02 8.407891188e+01 8.407891188e+01 8.395102220e+01 8.395102220e+01 2.397671128e+02 2.397671128e+02 1.18 1.238498684e+02 1.238498684e+02 1.991317795e+02 1.991317795e+02 7.266677914e+01 7.266677914e+01 7.248065541e+01 7.248065541e+01 2.122785943e+02 2.122785943e+02 1.20 1.072864667e+02 1.072864667e+02 1.756998572e+02 1.756998572e+02 6.335363442e+01 6.335363442e+01 6.306555810e+01 6.306555810e+01 1.889939357e+02 1.889939357e+02 1.22 9.395707521e+01 9.395707521e+01 1.561955873e+02 1.561955873e+02 5.585188961e+01 5.585188961e+01 5.549120230e+01 5.549120230e+01 1.703451020e+02 1.703451020e+02 1.24 8.376734494e+01 8.376734494e+01 1.397443869e+02 1.397443869e+02 4.972093804e+01 4.972093804e+01 4.960149312e+01 4.960149312e+01 1.551062291e+02 1.551062291e+02 1.26 7.653474995e+01 7.653474995e+01 1.266370231e+02 1.266370231e+02 4.512233558e+01 4.512233558e+01 4.545499164e+01 4.545499164e+01 1.430656281e+02 1.430656281e+02 1.28 7.179529883e+01 7.179529883e+01 1.172983178e+02 1.172983178e+02 4.223159196e+01 4.223159196e+01 4.287846417e+01 4.287846417e+01 1.343582761e+02 1.343582761e+02 1.30 6.797805928e+01 6.797805928e+01 1.096048114e+02 1.096048114e+02 4.000907420e+01 4.000907420e+01 4.080889595e+01 4.080889595e+01 1.258979659e+02 1.258979659e+02 1.32 6.426673239e+01 6.426673239e+01 1.021682304e+02 1.021682304e+02 3.777147289e+01 3.777147289e+01 3.846664107e+01 3.846664107e+01 1.179567615e+02 1.179567615e+02 1.34 6.052990206e+01 6.052990206e+01 9.508888728e+01 9.508888728e+01 3.560180655e+01 3.560180655e+01 3.603934627e+01 3.603934627e+01 1.103305090e+02 1.103305090e+02 1.36 5.712156909e+01 5.712156909e+01 8.867706327e+01 8.867706327e+01 3.364049345e+01 3.364049345e+01 3.375330902e+01 3.375330902e+01 1.027501218e+02 1.027501218e+02 1.38 5.403318350e+01 5.403318350e+01 8.275419073e+01 8.275419073e+01 3.176325068e+01 3.176325068e+01 3.169320239e+01 3.169320239e+01 9.539483645e+01 9.539483645e+01 1.40 5.086657299e+01 5.086657299e+01 7.700803137e+01 7.700803137e+01 2.978327628e+01 2.978327628e+01 2.966803149e+01 2.966803149e+01 8.836256290e+01 8.836256290e+01 1.42 4.732107669e+01 4.732107669e+01 7.117460229e+01 7.117460229e+01 2.756200928e+01 2.756200928e+01 2.749359877e+01 2.749359877e+01 8.182163441e+01 8.182163441e+01 1.44 4.377894263e+01 4.377894263e+01 6.546350358e+01 6.546350358e+01 2.527282549e+01 2.527282549e+01 2.532616037e+01 2.532616037e+01 7.576637996e+01 7.576637996e+01 1.46 4.045076476e+01 4.045076476e+01 6.011627745e+01 6.011627745e+01 2.304183693e+01 2.304183693e+01 2.317017881e+01 2.317017881e+01 7.032361576e+01 7.032361576e+01 1.48 3.732453885e+01 3.732453885e+01 5.517998517e+01 5.517998517e+01 2.091573908e+01 2.091573908e+01 2.105264456e+01 2.105264456e+01 6.536909515e+01 6.536909515e+01 1.50 3.439141870e+01 3.439141870e+01 5.071124589e+01 5.071124589e+01 1.896249052e+01 1.896249052e+01 1.906213394e+01 1.906213394e+01 6.062056127e+01 6.062056127e+01 1.52 3.162249064e+01 3.162249064e+01 4.675563975e+01 4.675563975e+01 1.723148588e+01 1.723148588e+01 1.728732025e+01 1.728732025e+01 5.574776878e+01 5.574776878e+01 1.54 2.904592463e+01 2.904592463e+01 4.310928726e+01 4.310928726e+01 1.563946587e+01 1.563946587e+01 1.569340424e+01 1.569340424e+01 5.104029985e+01 5.104029985e+01 1.56 2.664234173e+01 2.664234173e+01 3.960456844e+01 3.960456844e+01 1.410565613e+01 1.410565613e+01 1.415399608e+01 1.415399608e+01 4.613663026e+01 4.613663026e+01 1.58 2.442782968e+01 2.442782968e+01 3.621020924e+01 3.621020924e+01 1.261455077e+01 1.261455077e+01 1.264196210e+01 1.264196210e+01 4.154264463e+01 4.154264463e+01 1.60 2.234039220e+01 2.234039220e+01 3.300358342e+01 3.300358342e+01 1.120074070e+01 1.120074070e+01 1.118556025e+01 1.118556025e+01 3.745177171e+01 3.745177171e+01 1.62 2.024813092e+01 2.024813092e+01 3.007685019e+01 3.007685019e+01 9.911842633e+00 9.911842633e+00 9.903187061e+00 9.903187061e+00 3.379884367e+01 3.379884367e+01 1.64 1.808135731e+01 1.808135731e+01 2.746142295e+01 2.746142295e+01 8.763325117e+00 8.763325117e+00 8.821290467e+00 8.821290467e+00 3.047734921e+01 3.047734921e+01 1.66 1.601596096e+01 1.601596096e+01 2.508059369e+01 2.508059369e+01 7.720374654e+00 7.720374654e+00 7.846583796e+00 7.846583796e+00 2.741151514e+01 2.741151514e+01 1.68 1.413530898e+01 1.413530898e+01 2.282205614e+01 2.282205614e+01 6.730981094e+00 6.730981094e+00 6.892375201e+00 6.892375201e+00 2.464779576e+01 2.464779576e+01 1.70 1.251089532e+01 1.251089532e+01 2.059719089e+01 2.059719089e+01 5.750963268e+00 5.750963268e+00 5.913209990e+00 5.913209990e+00 2.216848436e+01 2.216848436e+01 1.72 1.114825894e+01 1.114825894e+01 1.840785090e+01 1.840785090e+01 4.786616034e+00 4.786616034e+00 4.932946960e+00 4.932946960e+00 2.003909037e+01 2.003909037e+01 1.74 9.942778994e+00 9.942778994e+00 1.637920194e+01 1.637920194e+01 3.911074005e+00 3.911074005e+00 4.047102241e+00 4.047102241e+00 1.820268045e+01 1.820268045e+01 1.76 8.765289716e+00 8.765289716e+00 1.461084198e+01 1.461084198e+01 3.159100082e+00 3.159100082e+00 3.325985644e+00 3.325985644e+00 1.642189274e+01 1.642189274e+01 1.78 7.599895795e+00 7.599895795e+00 1.302570610e+01 1.302570610e+01 2.428041466e+00 2.428041466e+00 2.602123445e+00 2.602123445e+00 1.480513850e+01 1.480513850e+01 1.80 6.534140663e+00 6.534140663e+00 1.155745724e+01 1.155745724e+01 1.657920096e+00 1.657920096e+00 1.935520334e+00 1.935520334e+00 1.336559222e+01 1.336559222e+01 1.82 5.627991376e+00 5.627991376e+00 1.021863731e+01 1.021863731e+01 1.005778038e+00 1.005778038e+00 1.299186379e+00 1.299186379e+00 1.195684408e+01 1.195684408e+01 1.84 4.866523607e+00 4.866523607e+00 9.022678260e+00 9.022678260e+00 4.630586668e-01 4.630586668e-01 6.976064589e-01 6.976064589e-01 1.059553061e+01 1.059553061e+01 1.86 4.183186544e+00 4.183186544e+00 7.969351285e+00 7.969351285e+00 2.129728002e-02 2.129728002e-02 1.690351624e-01 1.690351624e-01 9.385856120e+00 9.385856120e+00 1.88 3.517759389e+00 3.517759389e+00 7.069997632e+00 7.069997632e+00 -3.368693849e-01 -3.368693849e-01 -2.650607277e-01 -2.650607277e-01 8.342344162e+00 8.342344162e+00 1.90 2.847410057e+00 2.847410057e+00 6.272545260e+00 6.272545260e+00 -6.379390925e-01 -6.379390925e-01 -6.153595520e-01 -6.153595520e-01 7.454527471e+00 7.454527471e+00 1.92 2.190536280e+00 2.190536280e+00 5.516300198e+00 5.516300198e+00 -9.171857977e-01 -9.171857977e-01 -9.150882305e-01 -9.150882305e-01 6.688874930e+00 6.688874930e+00 1.94 1.549420987e+00 1.549420987e+00 4.773745145e+00 4.773745145e+00 -1.187013950e+00 -1.187013950e+00 -1.176891573e+00 -1.176891573e+00 5.986350791e+00 5.986350791e+00 1.96 9.388318346e-01 9.388318346e-01 4.081880803e+00 4.081880803e+00 -1.425147095e+00 -1.425147095e+00 -1.397135321e+00 -1.397135321e+00 5.319262472e+00 5.319262472e+00 1.98 4.064176998e-01 4.064176998e-01 3.525341536e+00 3.525341536e+00 -1.585931085e+00 -1.585931085e+00 -1.680634064e+00 -1.680634064e+00 4.678097174e+00 4.678097174e+00 2.00 -8.839238701e-03 -8.839238701e-03 3.116892181e+00 3.116892181e+00 -1.793470062e+00 -1.793470062e+00 -1.904312396e+00 -1.904312396e+00 4.109605896e+00 4.109605896e+00 2.02 -3.950159005e-01 -3.950159005e-01 2.820339968e+00 2.820339968e+00 -2.009343887e+00 -2.009343887e+00 -2.108854074e+00 -2.108854074e+00 3.594003766e+00 3.594003766e+00 2.04 -8.121568301e-01 -8.121568301e-01 2.521553724e+00 2.521553724e+00 -2.241247410e+00 -2.241247410e+00 -2.332692318e+00 -2.332692318e+00 3.114162563e+00 3.114162563e+00 2.06 -1.166494938e+00 -1.166494938e+00 2.170704623e+00 2.170704623e+00 -2.499379655e+00 -2.499379655e+00 -2.584483992e+00 -2.584483992e+00 2.658536502e+00 2.658536502e+00 2.08 -1.461117129e+00 -1.461117129e+00 1.791154016e+00 1.791154016e+00 -2.766521949e+00 -2.766521949e+00 -2.857313333e+00 -2.857313333e+00 2.228646568e+00 2.228646568e+00 2.10 -1.720438213e+00 -1.720438213e+00 1.426516423e+00 1.426516423e+00 -3.033725933e+00 -3.033725933e+00 -3.135665712e+00 -3.135665712e+00 1.858923863e+00 1.858923863e+00 2.12 -1.962403043e+00 -1.962403043e+00 1.120999463e+00 1.120999463e+00 -3.275996182e+00 -3.275996182e+00 -3.389897962e+00 -3.389897962e+00 1.552031154e+00 1.552031154e+00 2.14 -2.186563620e+00 -2.186563620e+00 8.880853843e-01 8.880853843e-01 -3.483184521e+00 -3.483184521e+00 -3.605536685e+00 -3.605536685e+00 1.317348659e+00 1.317348659e+00 2.16 -2.381162034e+00 -2.381162034e+00 6.688075236e-01 6.688075236e-01 -3.674694125e+00 -3.674694125e+00 -3.797040744e+00 -3.797040744e+00 1.149201838e+00 1.149201838e+00 2.18 -2.536021119e+00 -2.536021119e+00 3.688904827e-01 3.688904827e-01 -3.867667307e+00 -3.867667307e+00 -3.982100912e+00 -3.982100912e+00 1.016677089e+00 1.016677089e+00 2.20 -2.645048761e+00 -2.645048761e+00 2.465759575e-02 2.465759575e-02 -4.067356141e+00 -4.067356141e+00 -4.171387330e+00 -4.171387330e+00 8.689666583e-01 8.689666583e-01 2.22 -2.716529414e+00 -2.716529414e+00 -3.632914676e-01 -3.632914676e-01 -4.212153309e+00 -4.212153309e+00 -4.305272610e+00 -4.305272610e+00 5.863720992e-01 5.863720992e-01 2.24 -2.911416424e+00 -2.911416424e+00 -7.871304934e-01 -7.871304934e-01 -4.340467374e+00 -4.340467374e+00 -4.417486882e+00 -4.417486882e+00 1.362801789e-01 1.362801789e-01 2.26 -3.160125138e+00 -3.160125138e+00 -1.389493096e+00 -1.389493096e+00 -4.453592248e+00 -4.453592248e+00 -4.512319795e+00 -4.512319795e+00 -2.632299400e-01 -2.632299400e-01 2.28 -3.410784369e+00 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