# 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 = PdTi2Zr # 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 3.388276172e+02 3.388276172e+02 1.30 3.149044928e+02 3.149044928e+02 1.32 2.927158460e+02 2.927158460e+02 1.34 2.721268400e+02 2.721268400e+02 1.36 2.530129612e+02 2.530129612e+02 1.38 2.352584477e+02 2.352584477e+02 1.40 2.187562426e+02 2.187562426e+02 1.42 2.034085292e+02 2.034085292e+02 1.44 1.891268056e+02 1.891268056e+02 1.46 1.758313544e+02 1.758313544e+02 1.48 1.634502089e+02 1.634502089e+02 1.50 1.519178209e+02 1.519178209e+02 1.52 1.411736808e+02 1.411736808e+02 1.54 1.311613469e+02 1.311613469e+02 1.56 1.218278771e+02 1.218278771e+02 1.58 1.131236911e+02 1.131236911e+02 1.60 1.050026511e+02 1.050026511e+02 1.62 9.742228928e+01 9.742228928e+01 1.64 9.034394210e+01 9.034394210e+01 1.66 8.373259307e+01 8.373259307e+01 1.68 7.755640957e+01 7.755640957e+01 1.70 7.178615635e+01 7.178615635e+01 1.72 6.639472377e+01 6.639472377e+01 1.74 6.135677642e+01 6.135677642e+01 1.76 5.664851505e+01 5.664851505e+01 1.78 5.224758592e+01 5.224758592e+01 1.80 4.813308553e+01 4.813308553e+01 1.82 4.428559554e+01 4.428559554e+01 1.84 4.068707728e+01 4.068707728e+01 1.86 3.732073444e+01 3.732073444e+01 1.88 3.417098398e+01 3.417098398e+01 1.90 3.122371090e+01 3.122371090e+01 1.92 2.846589389e+01 2.846589389e+01 1.94 2.589438686e+01 2.589438686e+01 1.96 2.350197355e+01 2.350197355e+01 1.98 2.127678242e+01 2.127678242e+01 2.00 1.920777286e+01 1.920777286e+01 2.02 1.728460215e+01 1.728460215e+01 2.04 1.549753119e+01 1.549753119e+01 2.06 1.383736750e+01 1.383736750e+01 2.08 1.229545387e+01 1.229545387e+01 2.10 1.086366941e+01 1.086366941e+01 2.12 9.534462128e+00 9.534462128e+00 2.14 8.300850195e+00 8.300850195e+00 2.16 7.156410197e+00 7.156410197e+00 2.18 6.095230586e+00 6.095230586e+00 2.20 5.111850225e+00 5.111850225e+00 2.22 4.201177088e+00 4.201177088e+00 2.24 3.358427647e+00 3.358427647e+00 2.26 2.579095583e+00 2.579095583e+00 2.28 1.858952852e+00 1.858952852e+00 2.30 1.194058084e+00 1.194058084e+00 2.32 5.807488142e-01 5.807488142e-01 2.34 1.563991561e-02 1.563991561e-02 2.36 -5.044191882e-01 -5.044191882e-01 2.38 -9.823731186e-01 -9.823731186e-01 2.40 -1.420989577e+00 -1.420989577e+00 2.42 -1.822889140e+00 -1.822889140e+00 2.44 -2.190565314e+00 -2.190565314e+00 2.46 -2.526407989e+00 -2.526407989e+00 2.48 -2.832713414e+00 -2.832713414e+00 2.50 -3.111681097e+00 -3.111681097e+00 2.52 -3.365395709e+00 -3.365395709e+00 2.54 -3.595799375e+00 -3.595799375e+00 2.56 -3.804665138e+00 -3.804665138e+00 2.58 -3.993582823e+00 -3.993582823e+00 2.60 -4.163963273e+00 -4.163963273e+00 2.62 -4.317057306e+00 -4.317057306e+00 2.64 -4.453992974e+00 -4.453992974e+00 2.66 -4.575793553e+00 -4.575793553e+00 2.68 -4.683460372e+00 -4.683460372e+00 2.70 -4.777887459e+00 -4.777887459e+00 2.72 -4.859868208e+00 -4.859868208e+00 2.74 -4.930171373e+00 -4.930171373e+00 2.76 -4.989539417e+00 -4.989539417e+00 2.78 -5.038683940e+00 -5.038683940e+00 2.80 -5.078289011e+00 -5.078289011e+00 2.82 -5.109000720e+00 -5.109000720e+00 2.84 -5.131421357e+00 -5.131421357e+00 2.86 -5.146069235e+00 -5.146069235e+00 2.88 -5.153409605e+00 -5.153409605e+00 2.90 -5.153799199e+00 -5.153799199e+00 2.92 -5.147620924e+00 -5.147620924e+00 2.94 -5.135280128e+00 -5.135280128e+00 2.96 -5.117198147e+00 -5.117198147e+00 2.98 -5.093822810e+00 -5.093822810e+00 3.00 -5.065873264e+00 -5.065873264e+00 3.02 -5.033763350e+00 -5.033763350e+00 3.04 -4.997759523e+00 -4.997759523e+00 3.06 -4.958030454e+00 -4.958030454e+00 3.08 -4.914723847e+00 -4.914723847e+00 3.10 -4.868009865e+00 -4.868009865e+00 3.12 -4.818062138e+00 -4.818062138e+00 3.14 -4.765056897e+00 -4.765056897e+00 3.16 -4.709161045e+00 -4.709161045e+00 3.18 -4.650565034e+00 -4.650565034e+00 3.20 -4.589464687e+00 -4.589464687e+00 3.22 -4.526049339e+00 -4.526049339e+00 3.24 -4.460507072e+00 -4.460507072e+00 3.26 -4.393029048e+00 -4.393029048e+00 3.28 -4.323812367e+00 -4.323812367e+00 3.30 -4.253060803e+00 -4.253060803e+00 3.32 -4.180982919e+00 -4.180982919e+00 3.34 -4.107787705e+00 -4.107787705e+00 3.36 -4.033678696e+00 -4.033678696e+00 3.38 -3.958848170e+00 -3.958848170e+00 3.40 -3.883472104e+00 -3.883472104e+00 3.42 -3.807712462e+00 -3.807712462e+00 3.44 -3.731712488e+00 -3.731712488e+00 3.46 -3.655604329e+00 -3.655604329e+00 3.48 -3.579512235e+00 -3.579512235e+00 3.50 -3.503556631e+00 -3.503556631e+00 3.52 -3.427856907e+00 -3.427856907e+00 3.54 -3.352532216e+00 -3.352532216e+00 3.56 -3.277700041e+00 -3.277700041e+00 3.58 -3.203472847e+00 -3.203472847e+00 3.60 -3.129953604e+00 -3.129953604e+00 3.62 -3.057231298e+00 -3.057231298e+00 3.64 -2.985377536e+00 -2.985377536e+00 3.66 -2.914445018e+00 -2.914445018e+00 3.68 -2.844468130e+00 -2.844468130e+00 3.70 -2.775465436e+00 -2.775465436e+00 3.72 -2.707443481e+00 -2.707443481e+00 3.74 -2.640401264e+00 -2.640401264e+00 3.76 -2.574334772e+00 -2.574334772e+00 3.78 -2.509241094e+00 -2.509241094e+00 3.80 -2.445121759e+00 -2.445121759e+00 3.82 -2.381985021e+00 -2.381985021e+00 3.84 -2.319846886e+00 -2.319846886e+00 3.86 -2.258730788e+00 -2.258730788e+00 3.88 -2.198665964e+00 -2.198665964e+00 3.90 -2.139684823e+00 -2.139684823e+00 3.92 -2.081818459e+00 -2.081818459e+00 3.94 -2.025099081e+00 -2.025099081e+00 3.96 -1.969548839e+00 -1.969548839e+00 3.98 -1.915184617e+00 -1.915184617e+00 4.00 -1.862016204e+00 -1.862016204e+00 4.02 -1.810047142e+00 -1.810047142e+00 4.04 -1.759276258e+00 -1.759276258e+00 4.06 -1.709699422e+00 -1.709699422e+00 4.08 -1.661311125e+00 -1.661311125e+00 4.10 -1.614101146e+00 -1.614101146e+00 4.12 -1.568073616e+00 -1.568073616e+00 4.14 -1.523217536e+00 -1.523217536e+00 4.16 -1.479526754e+00 -1.479526754e+00 4.18 -1.436993497e+00 -1.436993497e+00 4.20 -1.395607310e+00 -1.395607310e+00 4.22 -1.355354137e+00 -1.355354137e+00 4.24 -1.316215689e+00 -1.316215689e+00 4.26 -1.278169214e+00 -1.278169214e+00 4.28 -1.241187655e+00 -1.241187655e+00 4.30 -1.205240154e+00 -1.205240154e+00 4.32 -1.170292805e+00 -1.170292805e+00 4.34 -1.136309531e+00 -1.136309531e+00 4.36 -1.103253004e+00 -1.103253004e+00 4.38 -1.071085488e+00 -1.071085488e+00 4.40 -1.039769577e+00 -1.039769577e+00 4.42 -1.009268788e+00 -1.009268788e+00 4.44 -9.795480045e-01 -9.795480045e-01 4.46 -9.505737849e-01 -9.505737849e-01 4.48 -9.223145694e-01 -9.223145694e-01 4.50 -8.947408101e-01 -8.947408101e-01 4.52 -8.678250617e-01 -8.678250617e-01 4.54 -8.415420591e-01 -8.415420591e-01 4.56 -8.158688045e-01 -8.158688045e-01 4.58 -7.907846725e-01 -7.907846725e-01 4.60 -7.662715360e-01 -7.662715360e-01 4.62 -7.423138976e-01 -7.423138976e-01 4.64 -7.188990070e-01 -7.188990070e-01 4.66 -6.960169331e-01 -6.960169331e-01 4.68 -6.736605577e-01 -6.736605577e-01 4.70 -6.518254588e-01 -6.518254588e-01 4.72 -6.305096608e-01 -6.305096608e-01 4.74 -6.097132449e-01 -6.097132449e-01 4.76 -5.894378299e-01 -5.894378299e-01 4.78 -5.696859597e-01 -5.696859597e-01 4.80 -5.504573126e-01 -5.504573126e-01 4.82 -5.317611506e-01 -5.317611506e-01 4.84 -5.135952800e-01 -5.135952800e-01 4.86 -4.959600054e-01 -4.959600054e-01 4.88 -4.788541489e-01 -4.788541489e-01 4.90 -4.622750375e-01 -4.622750375e-01 4.92 -4.462186496e-01 -4.462186496e-01 4.94 -4.306798679e-01 -4.306798679e-01 4.96 -4.156527651e-01 -4.156527651e-01 4.98 -4.011308500e-01 -4.011308500e-01 5.00 -3.871072123e-01 -3.871072123e-01 5.02 -3.735745283e-01 -3.735745283e-01 5.04 -3.605249237e-01 -3.605249237e-01 5.06 -3.479497207e-01 -3.479497207e-01 5.08 -3.358391229e-01 -3.358391229e-01 5.10 -3.241819043e-01 -3.241819043e-01 5.12 -3.129651669e-01 -3.129651669e-01 5.14 -3.021742190e-01 -3.021742190e-01 5.16 -2.917925988e-01 -2.917925988e-01 5.18 -2.818022471e-01 -2.818022471e-01 5.20 -2.721838074e-01 -2.721838074e-01 5.22 -2.629170181e-01 -2.629170181e-01 5.24 -2.539811551e-01 -2.539811551e-01 5.26 -2.453554847e-01 -2.453554847e-01 5.28 -2.370196935e-01 -2.370196935e-01 5.30 -2.289542706e-01 -2.289542706e-01 5.32 -2.211408258e-01 -2.211408258e-01 5.34 -2.135623367e-01 -2.135623367e-01 5.36 -2.062033196e-01 -2.062033196e-01 5.38 -1.990499252e-01 -1.990499252e-01 5.40 -1.920899611e-01 -1.920899611e-01 5.42 -1.853128444e-01 -1.853128444e-01 5.44 -1.787094912e-01 -1.787094912e-01 5.46 -1.722721545e-01 -1.722721545e-01 5.48 -1.659942231e-01 -1.659942231e-01 5.50 -1.598700018e-01 -1.598700018e-01 5.52 -1.538944948e-01 -1.538944948e-01 5.54 -1.480632152e-01 -1.480632152e-01 5.56 -1.423720433e-01 -1.423720433e-01 5.58 -1.368171481e-01 -1.368171481e-01 5.60 -1.313949813e-01 -1.313949813e-01 5.62 -1.261023410e-01 -1.261023410e-01 5.64 -1.209364923e-01 -1.209364923e-01 5.66 -1.158953238e-01 -1.158953238e-01 5.68 -1.109775112e-01 -1.109775112e-01 5.70 -1.061826578e-01 -1.061826578e-01 5.72 -1.015113820e-01 -1.015113820e-01 5.74 -9.696532349e-02 -9.696532349e-02 5.76 -9.254706092e-02 -9.254706092e-02 5.78 -8.825992945e-02 -8.825992945e-02 5.80 -8.410774732e-02 -8.410774732e-02 5.82 -8.009447287e-02 -8.009447287e-02 5.84 -7.622382319e-02 -7.622382319e-02 5.86 -7.249888092e-02 -7.249888092e-02 5.88 -6.892173659e-02 -6.892173659e-02 5.90 -6.549319681e-02 -6.549319681e-02 5.92 -6.221253023e-02 -6.221253023e-02 5.94 -5.907731678e-02 -5.907731678e-02 5.96 -5.608377164e-02 -5.608377164e-02 5.98 -5.322674227e-02 -5.322674227e-02 6.00 -5.049977907e-02 -5.049977907e-02