# 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 = Au2TaTi # 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 3.801105135e+02 3.801105135e+02 1.30 3.531919643e+02 3.531919643e+02 1.32 3.282509451e+02 3.282509451e+02 1.34 3.051333823e+02 3.051333823e+02 1.36 2.836927698e+02 2.836927698e+02 1.38 2.637915690e+02 2.637915690e+02 1.40 2.453036077e+02 2.453036077e+02 1.42 2.281149554e+02 2.281149554e+02 1.44 2.121230439e+02 2.121230439e+02 1.46 1.972351093e+02 1.972351093e+02 1.48 1.833670252e+02 1.833670252e+02 1.50 1.704428828e+02 1.704428828e+02 1.52 1.583947298e+02 1.583947298e+02 1.54 1.471616218e+02 1.471616218e+02 1.56 1.366878322e+02 1.366878322e+02 1.58 1.269209744e+02 1.269209744e+02 1.60 1.178109450e+02 1.178109450e+02 1.62 1.093099049e+02 1.093099049e+02 1.64 1.013728067e+02 1.013728067e+02 1.66 9.395790121e+01 9.395790121e+01 1.68 8.702699167e+01 8.702699167e+01 1.70 8.054542718e+01 8.054542718e+01 1.72 7.448183213e+01 7.448183213e+01 1.74 6.880759762e+01 6.880759762e+01 1.76 6.349629317e+01 6.349629317e+01 1.78 5.852318354e+01 5.852318354e+01 1.80 5.386492007e+01 5.386492007e+01 1.82 4.949939824e+01 4.949939824e+01 1.84 4.540584697e+01 4.540584697e+01 1.86 4.156802274e+01 4.156802274e+01 1.88 3.797009867e+01 3.797009867e+01 1.90 3.461282048e+01 3.461282048e+01 1.92 3.148859947e+01 3.148859947e+01 1.94 2.858301020e+01 2.858301020e+01 1.96 2.588317819e+01 2.588317819e+01 1.98 2.337732417e+01 2.337732417e+01 2.00 2.105433192e+01 2.105433192e+01 2.02 1.890342894e+01 1.890342894e+01 2.04 1.691400458e+01 1.691400458e+01 2.06 1.507555446e+01 1.507555446e+01 2.08 1.337773210e+01 1.337773210e+01 2.10 1.181047700e+01 1.181047700e+01 2.12 1.036416934e+01 1.036416934e+01 2.14 9.029761270e+00 9.029761270e+00 2.16 7.798854373e+00 7.798854373e+00 2.18 6.663719279e+00 6.663719279e+00 2.20 5.617270226e+00 5.617270226e+00 2.22 4.653012338e+00 4.653012338e+00 2.24 3.764978327e+00 3.764978327e+00 2.26 2.947665784e+00 2.947665784e+00 2.28 2.195980135e+00 2.195980135e+00 2.30 1.505183941e+00 1.505183941e+00 2.32 8.708516783e-01 8.708516783e-01 2.34 2.888327792e-01 2.888327792e-01 2.36 -2.447706977e-01 -2.447706977e-01 2.38 -7.336086441e-01 -7.336086441e-01 2.40 -1.181073537e+00 -1.181073537e+00 2.42 -1.590287804e+00 -1.590287804e+00 2.44 -1.964098998e+00 -1.964098998e+00 2.46 -2.305089579e+00 -2.305089579e+00 2.48 -2.615601424e+00 -2.615601424e+00 2.50 -2.897770605e+00 -2.897770605e+00 2.52 -3.153474527e+00 -3.153474527e+00 2.54 -3.384564196e+00 -3.384564196e+00 2.56 -3.592902654e+00 -3.592902654e+00 2.58 -3.780235760e+00 -3.780235760e+00 2.60 -3.948204034e+00 -3.948204034e+00 2.62 -4.098342417e+00 -4.098342417e+00 2.64 -4.232072063e+00 -4.232072063e+00 2.66 -4.350672391e+00 -4.350672391e+00 2.68 -4.455119243e+00 -4.455119243e+00 2.70 -4.546214540e+00 -4.546214540e+00 2.72 -4.624713076e+00 -4.624713076e+00 2.74 -4.691324764e+00 -4.691324764e+00 2.76 -4.746766205e+00 -4.746766205e+00 2.78 -4.791649100e+00 -4.791649100e+00 2.80 -4.826522990e+00 -4.826522990e+00 2.82 -4.851925873e+00 -4.851925873e+00 2.84 -4.868385660e+00 -4.868385660e+00 2.86 -4.876421335e+00 -4.876421335e+00 2.88 -4.876543824e+00 -4.876543824e+00 2.90 -4.869256076e+00 -4.869256076e+00 2.92 -4.855014009e+00 -4.855014009e+00 2.94 -4.834189777e+00 -4.834189777e+00 2.96 -4.807279885e+00 -4.807279885e+00 2.98 -4.774593676e+00 -4.774593676e+00 3.00 -4.736387209e+00 -4.736387209e+00 3.02 -4.692947560e+00 -4.692947560e+00 3.04 -4.644586145e+00 -4.644586145e+00 3.06 -4.591630732e+00 -4.591630732e+00 3.08 -4.534415130e+00 -4.534415130e+00 3.10 -4.473268795e+00 -4.473268795e+00 3.12 -4.408505991e+00 -4.408505991e+00 3.14 -4.340411202e+00 -4.340411202e+00 3.16 -4.269246710e+00 -4.269246710e+00 3.18 -4.195260633e+00 -4.195260633e+00 3.20 -4.118692739e+00 -4.118692739e+00 3.22 -4.039781865e+00 -4.039781865e+00 3.24 -3.958773246e+00 -3.958773246e+00 3.26 -3.875924222e+00 -3.875924222e+00 3.28 -3.791507223e+00 -3.791507223e+00 3.30 -3.705809392e+00 -3.705809392e+00 3.32 -3.619128761e+00 -3.619128761e+00 3.34 -3.531767416e+00 -3.531767416e+00 3.36 -3.444022584e+00 -3.444022584e+00 3.38 -3.356176908e+00 -3.356176908e+00 3.40 -3.268489244e+00 -3.268489244e+00 3.42 -3.181187336e+00 -3.181187336e+00 3.44 -3.094463004e+00 -3.094463004e+00 3.46 -3.008470509e+00 -3.008470509e+00 3.48 -2.923327708e+00 -2.923327708e+00 3.50 -2.839119447e+00 -2.839119447e+00 3.52 -2.755902297e+00 -2.755902297e+00 3.54 -2.673709714e+00 -2.673709714e+00 3.56 -2.592556917e+00 -2.592556917e+00 3.58 -2.512445167e+00 -2.512445167e+00 3.60 -2.433365578e+00 -2.433365578e+00 3.62 -2.355302843e+00 -2.355302843e+00 3.64 -2.278239356e+00 -2.278239356e+00 3.66 -2.202159960e+00 -2.202159960e+00 3.68 -2.127057236e+00 -2.127057236e+00 3.70 -2.052936889e+00 -2.052936889e+00 3.72 -1.979822598e+00 -1.979822598e+00 3.74 -1.907759635e+00 -1.907759635e+00 3.76 -1.836816728e+00 -1.836816728e+00 3.78 -1.767085792e+00 -1.767085792e+00 3.80 -1.698679450e+00 -1.698679450e+00 3.82 -1.631726486e+00 -1.631726486e+00 3.84 -1.566365609e+00 -1.566365609e+00 3.86 -1.502738100e+00 -1.502738100e+00 3.88 -1.440980026e+00 -1.440980026e+00 3.90 -1.381214737e+00 -1.381214737e+00 3.92 -1.323546297e+00 -1.323546297e+00 3.94 -1.268054554e+00 -1.268054554e+00 3.96 -1.214791712e+00 -1.214791712e+00 3.98 -1.163781162e+00 -1.163781162e+00 4.00 -1.115017971e+00 -1.115017971e+00 4.02 -1.068470970e+00 -1.068470970e+00 4.04 -1.024086039e+00 -1.024086039e+00 4.06 -9.817901653e-01 -9.817901653e-01 4.08 -9.414958977e-01 -9.414958977e-01 4.10 -9.031057792e-01 -9.031057792e-01 4.12 -8.665168911e-01 -8.665168911e-01 4.14 -8.316242948e-01 -8.316242948e-01 4.16 -7.983246649e-01 -7.983246649e-01 4.18 -7.665189443e-01 -7.665189443e-01 4.20 -7.361144477e-01 -7.361144477e-01 4.22 -7.070263231e-01 -7.070263231e-01 4.24 -6.791783782e-01 -6.791783782e-01 4.26 -6.525032920e-01 -6.525032920e-01 4.28 -6.269422512e-01 -6.269422512e-01 4.30 -6.024440817e-01 -6.024440817e-01 4.32 -5.789639761e-01 -5.789639761e-01 4.34 -5.564619543e-01 -5.564619543e-01 4.36 -5.349012190e-01 -5.349012190e-01 4.38 -5.142465730e-01 -5.142465730e-01 4.40 -4.944630511e-01 -4.944630511e-01 4.42 -4.755148775e-01 -4.755148775e-01 4.44 -4.573648105e-01 -4.573648105e-01 4.46 -4.399738733e-01 -4.399738733e-01 4.48 -4.233014259e-01 -4.233014259e-01 4.50 -4.073054960e-01 -4.073054960e-01 4.52 -3.919432745e-01 -3.919432745e-01 4.54 -3.771716862e-01 -3.771716862e-01 4.56 -3.629479609e-01 -3.629479609e-01 4.58 -3.492301558e-01 -3.492301558e-01 4.60 -3.359776021e-01 -3.359776021e-01 4.62 -3.231512702e-01 -3.231512702e-01 4.64 -3.107140625e-01 -3.107140625e-01 4.66 -2.986310540e-01 -2.986310540e-01 4.68 -2.868697033e-01 -2.868697033e-01 4.70 -2.754000575e-01 -2.754000575e-01 4.72 -2.641949729e-01 -2.641949729e-01 4.74 -2.532303639e-01 -2.532303639e-01 4.76 -2.424854901e-01 -2.424854901e-01 4.78 -2.319432773e-01 -2.319432773e-01 4.80 -2.215906203e-01 -2.215906203e-01 4.82 -2.114189016e-01 -2.114189016e-01 4.84 -2.014240268e-01 -2.014240268e-01 4.86 -1.916068490e-01 -1.916068490e-01 4.88 -1.819732225e-01 -1.819732225e-01 4.90 -1.725339289e-01 -1.725339289e-01 4.92 -1.633043767e-01 -1.633043767e-01 4.94 -1.543040422e-01 -1.543040422e-01 4.96 -1.455556392e-01 -1.455556392e-01 4.98 -1.370840337e-01 -1.370840337e-01 5.00 -1.289149536e-01 -1.289149536e-01 5.02 -1.210735724e-01 -1.210735724e-01 5.04 -1.135830720e-01 -1.135830720e-01 5.06 -1.064633025e-01 -1.064633025e-01 5.08 -9.972964983e-02 -9.972964983e-02 5.10 -9.339220816e-02 -9.339220816e-02 5.12 -8.745530445e-02 -8.745530445e-02 5.14 -8.191741074e-02 -8.191741074e-02 5.16 -7.677140924e-02 -7.677140924e-02 5.18 -7.200515477e-02 -7.200515477e-02 5.20 -6.760222732e-02 -6.760222732e-02 5.22 -6.354264005e-02 -6.354264005e-02 5.24 -5.980428655e-02 -5.980428655e-02 5.26 -5.636348846e-02 -5.636348846e-02 5.28 -5.319571450e-02 -5.319571450e-02 5.30 -5.027669873e-02 -5.027669873e-02 5.32 -4.758262294e-02 -4.758262294e-02 5.34 -4.509055646e-02 -4.509055646e-02 5.36 -4.277878538e-02 -4.277878538e-02 5.38 -4.062702184e-02 -4.062702184e-02 5.40 -3.861651703e-02 -3.861651703e-02 5.42 -3.673010083e-02 -3.673010083e-02 5.44 -3.495216939e-02 -3.495216939e-02 5.46 -3.326863878e-02 -3.326863878e-02 5.48 -3.166687970e-02 -3.166687970e-02 5.50 -3.013564514e-02 -3.013564514e-02 5.52 -2.866499992e-02 -2.866499992e-02 5.54 -2.724625822e-02 -2.724625822e-02 5.56 -2.587193241e-02 -2.587193241e-02 5.58 -2.453569499e-02 -2.453569499e-02 5.60 -2.323235280e-02 -2.323235280e-02 5.62 -2.195783021e-02 -2.195783021e-02 5.64 -2.070915682e-02 -2.070915682e-02 5.66 -1.948445312e-02 -1.948445312e-02 5.68 -1.828290659e-02 -1.828290659e-02 5.70 -1.710473019e-02 -1.710473019e-02 5.72 -1.595109555e-02 -1.595109555e-02 5.74 -1.482403474e-02 -1.482403474e-02 5.76 -1.372630469e-02 -1.372630469e-02 5.78 -1.266107955e-02 -1.266107955e-02 5.80 -1.163201309e-02 -1.163201309e-02 5.82 -1.064300429e-02 -1.064300429e-02 5.84 -9.697864424e-03 -9.697864424e-03 5.86 -8.800098705e-03 -8.800098705e-03 5.88 -7.952711863e-03 -7.952711863e-03 5.90 -7.158051337e-03 -7.158051337e-03 5.92 -6.417698080e-03 -6.417698080e-03 5.94 -5.732409896e-03 -5.732409896e-03 5.96 -5.102116855e-03 -5.102116855e-03 5.98 -4.525963499e-03 -4.525963499e-03 6.00 -4.002388912e-03 -4.002388912e-03