# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = AlTaTi2 # 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 2024-04-11 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 2.430017870e+02 2.430017870e+02 1.30 2.255918551e+02 2.255918551e+02 1.32 2.094519228e+02 2.094519228e+02 1.34 1.944805548e+02 1.944805548e+02 1.36 1.805850424e+02 1.805850424e+02 1.38 1.676815039e+02 1.676815039e+02 1.40 1.556943886e+02 1.556943886e+02 1.42 1.445552635e+02 1.445552635e+02 1.44 1.342013675e+02 1.342013675e+02 1.46 1.245743707e+02 1.245743707e+02 1.48 1.156195730e+02 1.156195730e+02 1.50 1.072856513e+02 1.072856513e+02 1.52 9.952476029e+01 9.952476029e+01 1.54 9.229273470e+01 9.229273470e+01 1.56 8.554930779e+01 8.554930779e+01 1.58 7.925818252e+01 7.925818252e+01 1.60 7.338677706e+01 7.338677706e+01 1.62 6.790570887e+01 6.790570887e+01 1.64 6.278820593e+01 6.278820593e+01 1.66 5.800957023e+01 5.800957023e+01 1.68 5.354682064e+01 5.354682064e+01 1.70 4.937860813e+01 4.937860813e+01 1.72 4.548528840e+01 4.548528840e+01 1.74 4.184889546e+01 4.184889546e+01 1.76 3.845289981e+01 3.845289981e+01 1.78 3.528188536e+01 3.528188536e+01 1.80 3.232133860e+01 3.232133860e+01 1.82 2.955760361e+01 2.955760361e+01 1.84 2.697898399e+01 2.697898399e+01 1.86 2.457685963e+01 2.457685963e+01 1.88 2.234041704e+01 2.234041704e+01 1.90 2.025931149e+01 2.025931149e+01 1.92 1.832485404e+01 1.832485404e+01 1.94 1.652737695e+01 1.652737695e+01 1.96 1.485721168e+01 1.485721168e+01 1.98 1.330500539e+01 1.330500539e+01 2.00 1.186185398e+01 1.186185398e+01 2.02 1.051946527e+01 1.051946527e+01 2.04 9.270286268e+00 9.270286268e+00 2.06 8.107557666e+00 8.107557666e+00 2.08 7.025295171e+00 7.025295171e+00 2.10 6.018216616e+00 6.018216616e+00 2.12 5.081633928e+00 5.081633928e+00 2.14 4.211328861e+00 4.211328861e+00 2.16 3.403433646e+00 3.403433646e+00 2.18 2.654333251e+00 2.654333251e+00 2.20 1.960595127e+00 1.960595127e+00 2.22 1.318921641e+00 1.318921641e+00 2.24 7.261206361e-01 7.261206361e-01 2.26 1.790921629e-01 1.790921629e-01 2.28 -3.251699906e-01 -3.251699906e-01 2.30 -7.895653694e-01 -7.895653694e-01 2.32 -1.216870265e+00 -1.216870265e+00 2.34 -1.609719167e+00 -1.609719167e+00 2.36 -1.970586866e+00 -1.970586866e+00 2.38 -2.301772473e+00 -2.301772473e+00 2.40 -2.605390305e+00 -2.605390305e+00 2.42 -2.883371740e+00 -2.883371740e+00 2.44 -3.137478450e+00 -3.137478450e+00 2.46 -3.369324871e+00 -3.369324871e+00 2.48 -3.580404635e+00 -3.580404635e+00 2.50 -3.772115649e+00 -3.772115649e+00 2.52 -3.945779640e+00 -3.945779640e+00 2.54 -4.102653856e+00 -4.102653856e+00 2.56 -4.243857902e+00 -4.243857902e+00 2.58 -4.370557814e+00 -4.370557814e+00 2.60 -4.483928483e+00 -4.483928483e+00 2.62 -4.585059719e+00 -4.585059719e+00 2.64 -4.674949903e+00 -4.674949903e+00 2.66 -4.754497170e+00 -4.754497170e+00 2.68 -4.824494458e+00 -4.824494458e+00 2.70 -4.885631484e+00 -4.885631484e+00 2.72 -4.938500485e+00 -4.938500485e+00 2.74 -4.983525055e+00 -4.983525055e+00 2.76 -5.021002083e+00 -5.021002083e+00 2.78 -5.051213964e+00 -5.051213964e+00 2.80 -5.074497465e+00 -5.074497465e+00 2.82 -5.091148846e+00 -5.091148846e+00 2.84 -5.101364373e+00 -5.101364373e+00 2.86 -5.105361475e+00 -5.105361475e+00 2.88 -5.103376794e+00 -5.103376794e+00 2.90 -5.095664443e+00 -5.095664443e+00 2.92 -5.082495024e+00 -5.082495024e+00 2.94 -5.064155795e+00 -5.064155795e+00 2.96 -5.040957455e+00 -5.040957455e+00 2.98 -5.013826937e+00 -5.013826937e+00 3.00 -4.983163639e+00 -4.983163639e+00 3.02 -4.948870376e+00 -4.948870376e+00 3.04 -4.910936093e+00 -4.910936093e+00 3.06 -4.869417810e+00 -4.869417810e+00 3.08 -4.824418907e+00 -4.824418907e+00 3.10 -4.776067552e+00 -4.776067552e+00 3.12 -4.724502513e+00 -4.724502513e+00 3.14 -4.669876832e+00 -4.669876832e+00 3.16 -4.612332340e+00 -4.612332340e+00 3.18 -4.551993454e+00 -4.551993454e+00 3.20 -4.488973854e+00 -4.488973854e+00 3.22 -4.423385604e+00 -4.423385604e+00 3.24 -4.355348553e+00 -4.355348553e+00 3.26 -4.284998361e+00 -4.284998361e+00 3.28 -4.212492011e+00 -4.212492011e+00 3.30 -4.138010166e+00 -4.138010166e+00 3.32 -4.061756140e+00 -4.061756140e+00 3.34 -3.983951683e+00 -3.983951683e+00 3.36 -3.904830215e+00 -3.904830215e+00 3.38 -3.824628482e+00 -3.824628482e+00 3.40 -3.743577846e+00 -3.743577846e+00 3.42 -3.661896549e+00 -3.661896549e+00 3.44 -3.579783639e+00 -3.579783639e+00 3.46 -3.497415632e+00 -3.497415632e+00 3.48 -3.414945613e+00 -3.414945613e+00 3.50 -3.332504488e+00 -3.332504488e+00 3.52 -3.250203554e+00 -3.250203554e+00 3.54 -3.168137441e+00 -3.168137441e+00 3.56 -3.086386651e+00 -3.086386651e+00 3.58 -3.005019395e+00 -3.005019395e+00 3.60 -2.924092935e+00 -2.924092935e+00 3.62 -2.843655071e+00 -2.843655071e+00 3.64 -2.763746493e+00 -2.763746493e+00 3.66 -2.684404466e+00 -2.684404466e+00 3.68 -2.605667795e+00 -2.605667795e+00 3.70 -2.527582552e+00 -2.527582552e+00 3.72 -2.450207682e+00 -2.450207682e+00 3.74 -2.373619573e+00 -2.373619573e+00 3.76 -2.297914809e+00 -2.297914809e+00 3.78 -2.223210602e+00 -2.223210602e+00 3.80 -2.149642757e+00 -2.149642757e+00 3.82 -2.077361313e+00 -2.077361313e+00 3.84 -2.006524309e+00 -2.006524309e+00 3.86 -1.937290313e+00 -1.937290313e+00 3.88 -1.869810489e+00 -1.869810489e+00 3.90 -1.804220988e+00 -1.804220988e+00 3.92 -1.740636330e+00 -1.740636330e+00 3.94 -1.679144627e+00 -1.679144627e+00 3.96 -1.619804197e+00 -1.619804197e+00 3.98 -1.562642717e+00 -1.562642717e+00 4.00 -1.507657975e+00 -1.507657975e+00 4.02 -1.454820254e+00 -1.454820254e+00 4.04 -1.404075912e+00 -1.404075912e+00 4.06 -1.355351744e+00 -1.355351744e+00 4.08 -1.308559731e+00 -1.308559731e+00 4.10 -1.263601706e+00 -1.263601706e+00 4.12 -1.220374617e+00 -1.220374617e+00 4.14 -1.178773803e+00 -1.178773803e+00 4.16 -1.138697481e+00 -1.138697481e+00 4.18 -1.100049798e+00 -1.100049798e+00 4.20 -1.062743431e+00 -1.062743431e+00 4.22 -1.026701509e+00 -1.026701509e+00 4.24 -9.918587887e-01 -9.918587887e-01 4.26 -9.581620365e-01 -9.581620365e-01 4.28 -9.255695900e-01 -9.255695900e-01 4.30 -8.940501300e-01 -8.940501300e-01 4.32 -8.635807585e-01 -8.635807585e-01 4.34 -8.341445591e-01 -8.341445591e-01 4.36 -8.057278830e-01 -8.057278830e-01 4.38 -7.783176393e-01 -7.783176393e-01 4.40 -7.518988681e-01 -7.518988681e-01 4.42 -7.264528162e-01 -7.264528162e-01 4.44 -7.019556569e-01 -7.019556569e-01 4.46 -6.783778913e-01 -6.783778913e-01 4.48 -6.556843752e-01 -6.556843752e-01 4.50 -6.338348495e-01 -6.338348495e-01 4.52 -6.127848146e-01 -6.127848146e-01 4.54 -5.924865881e-01 -5.924865881e-01 4.56 -5.728904069e-01 -5.728904069e-01 4.58 -5.539454706e-01 -5.539454706e-01 4.60 -5.356008653e-01 -5.356008653e-01 4.62 -5.178063419e-01 -5.178063419e-01 4.64 -5.005129540e-01 -5.005129540e-01 4.66 -4.836735803e-01 -4.836735803e-01 4.68 -4.672433664e-01 -4.672433664e-01 4.70 -4.511801272e-01 -4.511801272e-01 4.72 -4.354447456e-01 -4.354447456e-01 4.74 -4.200016022e-01 -4.200016022e-01 4.76 -4.048190539e-01 -4.048190539e-01 4.78 -3.898699728e-01 -3.898699728e-01 4.80 -3.751322509e-01 -3.751322509e-01 4.82 -3.605897799e-01 -3.605897799e-01 4.84 -3.462324938e-01 -3.462324938e-01 4.86 -3.320572962e-01 -3.320572962e-01 4.88 -3.180683436e-01 -3.180683436e-01 4.90 -3.042772038e-01 -3.042772038e-01 4.92 -2.907027054e-01 -2.907027054e-01 4.94 -2.773704103e-01 -2.773704103e-01 4.96 -2.643116701e-01 -2.643116701e-01 4.98 -2.515622655e-01 -2.515622655e-01 5.00 -2.391606780e-01 -2.391606780e-01 5.02 -2.271460934e-01 -2.271460934e-01 5.04 -2.155562816e-01 -2.155562816e-01 5.06 -2.044255235e-01 -2.044255235e-01 5.08 -1.937827630e-01 -1.937827630e-01 5.10 -1.836501377e-01 -1.836501377e-01 5.12 -1.740420009e-01 -1.740420009e-01 5.14 -1.649644846e-01 -1.649644846e-01 5.16 -1.564155933e-01 -1.564155933e-01 5.18 -1.483857608e-01 -1.483857608e-01 5.20 -1.408587644e-01 -1.408587644e-01 5.22 -1.338128700e-01 -1.338128700e-01 5.24 -1.272220805e-01 -1.272220805e-01 5.26 -1.210573865e-01 -1.210573865e-01 5.28 -1.152879257e-01 -1.152879257e-01 5.30 -1.098819116e-01 -1.098819116e-01 5.32 -1.048072142e-01 -1.048072142e-01 5.34 -1.000331119e-01 -1.000331119e-01 5.36 -9.552999423e-02 -9.552999423e-02 5.38 -9.126961750e-02 -9.126961750e-02 5.40 -8.722538076e-02 -8.722538076e-02 5.42 -8.337248477e-02 -8.337248477e-02 5.44 -7.968800750e-02 -7.968800750e-02 5.46 -7.615092489e-02 -7.615092489e-02 5.48 -7.274210088e-02 -7.274210088e-02 5.50 -6.944426582e-02 -6.944426582e-02 5.52 -6.624199781e-02 -6.624199781e-02 5.54 -6.312171693e-02 -6.312171693e-02 5.56 -6.007169793e-02 -6.007169793e-02 5.58 -5.708210305e-02 -5.708210305e-02 5.60 -5.414503209e-02 -5.414503209e-02 5.62 -5.125458289e-02 -5.125458289e-02 5.64 -4.840691123e-02 -4.840691123e-02 5.66 -4.560027583e-02 -4.560027583e-02 5.68 -4.283505105e-02 -4.283505105e-02 5.70 -4.011368940e-02 -4.011368940e-02 5.72 -3.744061623e-02 -3.744061623e-02 5.74 -3.482204339e-02 -3.482204339e-02 5.76 -3.226569415e-02 -3.226569415e-02 5.78 -2.978044170e-02 -2.978044170e-02 5.80 -2.737587115e-02 -2.737587115e-02 5.82 -2.506178992e-02 -2.506178992e-02 5.84 -2.284771651e-02 -2.284771651e-02 5.86 -2.074238371e-02 -2.074238371e-02 5.88 -1.875329359e-02 -1.875329359e-02 5.90 -1.688635712e-02 -1.688635712e-02 5.92 -1.514553549e-02 -1.514553549e-02 5.94 -1.353267216e-02 -1.353267216e-02 5.96 -1.204806051e-02 -1.204806051e-02 5.98 -1.069008052e-02 -1.069008052e-02 6.00 -9.455362657e-03 -9.455362657e-03