# 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 = AuPtTa2 # 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 4.542990097e+02 4.542990097e+02 1.30 4.237589236e+02 4.237589236e+02 1.32 3.953860290e+02 3.953860290e+02 1.34 3.690234806e+02 3.690234806e+02 1.36 3.445113225e+02 3.445113225e+02 1.38 3.216902030e+02 3.216902030e+02 1.40 3.004082491e+02 3.004082491e+02 1.42 2.805275591e+02 2.805275591e+02 1.44 2.619277579e+02 2.619277579e+02 1.46 2.445066776e+02 2.445066776e+02 1.48 2.281795102e+02 2.281795102e+02 1.50 2.128767614e+02 2.128767614e+02 1.52 1.985404385e+02 1.985404385e+02 1.54 1.851186879e+02 1.851186879e+02 1.56 1.725605498e+02 1.725605498e+02 1.58 1.608127690e+02 1.608127690e+02 1.60 1.498194217e+02 1.498194217e+02 1.62 1.395236811e+02 1.395236811e+02 1.64 1.298703942e+02 1.298703942e+02 1.66 1.208083760e+02 1.208083760e+02 1.68 1.122918937e+02 1.122918937e+02 1.70 1.042811857e+02 1.042811857e+02 1.72 9.674195564e+01 9.674195564e+01 1.74 8.964391739e+01 8.964391739e+01 1.76 8.295888137e+01 8.295888137e+01 1.78 7.665922597e+01 7.665922597e+01 1.80 7.071737579e+01 7.071737579e+01 1.82 6.510624671e+01 6.510624671e+01 1.84 5.980017336e+01 5.980017336e+01 1.86 5.477584315e+01 5.477584315e+01 1.88 5.001297405e+01 5.001297405e+01 1.90 4.549864887e+01 4.549864887e+01 1.92 4.122491348e+01 4.122491348e+01 1.94 3.718176818e+01 3.718176818e+01 1.96 3.340278956e+01 3.340278956e+01 1.98 2.991552084e+01 2.991552084e+01 2.00 2.670616327e+01 2.670616327e+01 2.02 2.376044101e+01 2.376044101e+01 2.04 2.106303465e+01 2.106303465e+01 2.06 1.859742229e+01 1.859742229e+01 2.08 1.634617170e+01 1.634617170e+01 2.10 1.429152979e+01 1.429152979e+01 2.12 1.241608845e+01 1.241608845e+01 2.14 1.070334718e+01 1.070334718e+01 2.16 9.138089872e+00 9.138089872e+00 2.18 7.706573549e+00 7.706573549e+00 2.20 6.396564309e+00 6.396564309e+00 2.22 5.197262678e+00 5.197262678e+00 2.24 4.099157206e+00 4.099157206e+00 2.26 3.093840665e+00 3.093840665e+00 2.28 2.173818098e+00 2.173818098e+00 2.30 1.332330031e+00 1.332330031e+00 2.32 5.632078800e-01 5.632078800e-01 2.34 -1.392286552e-01 -1.392286552e-01 2.36 -7.802309417e-01 -7.802309417e-01 2.38 -1.364645623e+00 -1.364645623e+00 2.40 -1.896919679e+00 -1.896919679e+00 2.42 -2.381105341e+00 -2.381105341e+00 2.44 -2.820880183e+00 -2.820880183e+00 2.46 -3.219588547e+00 -3.219588547e+00 2.48 -3.580299740e+00 -3.580299740e+00 2.50 -3.905870497e+00 -3.905870497e+00 2.52 -4.198996590e+00 -4.198996590e+00 2.54 -4.462241624e+00 -4.462241624e+00 2.56 -4.698038744e+00 -4.698038744e+00 2.58 -4.908670569e+00 -4.908670569e+00 2.60 -5.096160515e+00 -5.096160515e+00 2.62 -5.262287331e+00 -5.262287331e+00 2.64 -5.408927663e+00 -5.408927663e+00 2.66 -5.537719716e+00 -5.537719716e+00 2.68 -5.650071071e+00 -5.650071071e+00 2.70 -5.747193479e+00 -5.747193479e+00 2.72 -5.830138189e+00 -5.830138189e+00 2.74 -5.899853326e+00 -5.899853326e+00 2.76 -5.958060815e+00 -5.958060815e+00 2.78 -6.005522611e+00 -6.005522611e+00 2.80 -6.042271913e+00 -6.042271913e+00 2.82 -6.068400223e+00 -6.068400223e+00 2.84 -6.084059051e+00 -6.084059051e+00 2.86 -6.089453709e+00 -6.089453709e+00 2.88 -6.084841635e+00 -6.084841635e+00 2.90 -6.070533722e+00 -6.070533722e+00 2.92 -6.046896498e+00 -6.046896498e+00 2.94 -6.014352542e+00 -6.014352542e+00 2.96 -5.973376480e+00 -5.973376480e+00 2.98 -5.924484720e+00 -5.924484720e+00 3.00 -5.868218686e+00 -5.868218686e+00 3.02 -5.805123483e+00 -5.805123483e+00 3.04 -5.735725636e+00 -5.735725636e+00 3.06 -5.660514207e+00 -5.660514207e+00 3.08 -5.579957039e+00 -5.579957039e+00 3.10 -5.494475889e+00 -5.494475889e+00 3.12 -5.404355351e+00 -5.404355351e+00 3.14 -5.309851851e+00 -5.309851851e+00 3.16 -5.211211718e+00 -5.211211718e+00 3.18 -5.108687675e+00 -5.108687675e+00 3.20 -5.002555294e+00 -5.002555294e+00 3.22 -4.893127479e+00 -4.893127479e+00 3.24 -4.780765149e+00 -4.780765149e+00 3.26 -4.665882283e+00 -4.665882283e+00 3.28 -4.548941075e+00 -4.548941075e+00 3.30 -4.430445491e+00 -4.430445491e+00 3.32 -4.310929023e+00 -4.310929023e+00 3.34 -4.190934002e+00 -4.190934002e+00 3.36 -4.070987615e+00 -4.070987615e+00 3.38 -3.951577489e+00 -3.951577489e+00 3.40 -3.833129729e+00 -3.833129729e+00 3.42 -3.715991840e+00 -3.715991840e+00 3.44 -3.600422119e+00 -3.600422119e+00 3.46 -3.486586098e+00 -3.486586098e+00 3.48 -3.374559587e+00 -3.374559587e+00 3.50 -3.264337218e+00 -3.264337218e+00 3.52 -3.155844963e+00 -3.155844963e+00 3.54 -3.048955102e+00 -3.048955102e+00 3.56 -2.943502285e+00 -2.943502285e+00 3.58 -2.839307353e+00 -2.839307353e+00 3.60 -2.736284308e+00 -2.736284308e+00 3.62 -2.634420996e+00 -2.634420996e+00 3.64 -2.533722083e+00 -2.533722083e+00 3.66 -2.434219249e+00 -2.434219249e+00 3.68 -2.335979937e+00 -2.335979937e+00 3.70 -2.239112822e+00 -2.239112822e+00 3.72 -2.143769667e+00 -2.143769667e+00 3.74 -2.050143332e+00 -2.050143332e+00 3.76 -1.958461896e+00 -1.958461896e+00 3.78 -1.868979155e+00 -1.868979155e+00 3.80 -1.781962137e+00 -1.781962137e+00 3.82 -1.697676647e+00 -1.697676647e+00 3.84 -1.616372143e+00 -1.616372143e+00 3.86 -1.538267409e+00 -1.538267409e+00 3.88 -1.463538377e+00 -1.463538377e+00 3.90 -1.392309217e+00 -1.392309217e+00 3.92 -1.324647365e+00 -1.324647365e+00 3.94 -1.260562671e+00 -1.260562671e+00 3.96 -1.200010354e+00 -1.200010354e+00 3.98 -1.142897121e+00 -1.142897121e+00 4.00 -1.089089551e+00 -1.089089551e+00 4.02 -1.038423795e+00 -1.038423795e+00 4.04 -9.907157066e-01 -9.907157066e-01 4.06 -9.457706275e-01 -9.457706275e-01 4.08 -9.033922475e-01 -9.033922475e-01 4.10 -8.633901007e-01 -8.633901007e-01 4.12 -8.255854493e-01 -8.255854493e-01 4.14 -7.898153163e-01 -7.898153163e-01 4.16 -7.559347363e-01 -7.559347363e-01 4.18 -7.238172089e-01 -7.238172089e-01 4.20 -6.933535784e-01 -6.933535784e-01 4.22 -6.644496454e-01 -6.644496454e-01 4.24 -6.370229204e-01 -6.370229204e-01 4.26 -6.109989894e-01 -6.109989894e-01 4.28 -5.863079621e-01 -5.863079621e-01 4.30 -5.628814017e-01 -5.628814017e-01 4.32 -5.406500111e-01 -5.406500111e-01 4.34 -5.195421999e-01 -5.195421999e-01 4.36 -4.994835088e-01 -4.994835088e-01 4.38 -4.803967566e-01 -4.803967566e-01 4.40 -4.622027093e-01 -4.622027093e-01 4.42 -4.448210591e-01 -4.448210591e-01 4.44 -4.281715209e-01 -4.281715209e-01 4.46 -4.121749021e-01 -4.121749021e-01 4.48 -3.967540650e-01 -3.967540650e-01 4.50 -3.818347432e-01 -3.818347432e-01 4.52 -3.673461866e-01 -3.673461866e-01 4.54 -3.532217071e-01 -3.532217071e-01 4.56 -3.393997793e-01 -3.393997793e-01 4.58 -3.258231132e-01 -3.258231132e-01 4.60 -3.124393060e-01 -3.124393060e-01 4.62 -2.992027024e-01 -2.992027024e-01 4.64 -2.860744130e-01 -2.860744130e-01 4.66 -2.730229849e-01 -2.730229849e-01 4.68 -2.600251842e-01 -2.600251842e-01 4.70 -2.470667928e-01 -2.470667928e-01 4.72 -2.341433365e-01 -2.341433365e-01 4.74 -2.212606459e-01 -2.212606459e-01 4.76 -2.084351335e-01 -2.084351335e-01 4.78 -1.956936766e-01 -1.956936766e-01 4.80 -1.830730100e-01 -1.830730100e-01 4.82 -1.706185804e-01 -1.706185804e-01 4.84 -1.583828425e-01 -1.583828425e-01 4.86 -1.464230835e-01 -1.464230835e-01 4.88 -1.347988833e-01 -1.347988833e-01 4.90 -1.235693972e-01 -1.235693972e-01 4.92 -1.127906648e-01 -1.127906648e-01 4.94 -1.025131533e-01 -1.025131533e-01 4.96 -9.277971187e-02 -9.277971187e-02 4.98 -8.362406299e-02 -8.362406299e-02 5.00 -7.506989369e-02 -7.506989369e-02 5.02 -6.713054614e-02 -6.713054614e-02 5.04 -5.980925364e-02 -5.980925364e-02 5.06 -5.309983100e-02 -5.309983100e-02 5.08 -4.698771132e-02 -4.698771132e-02 5.10 -4.145119536e-02 -4.145119536e-02 5.12 -3.646283627e-02 -3.646283627e-02 5.14 -3.199084708e-02 -3.199084708e-02 5.16 -2.800046017e-02 -2.800046017e-02 5.18 -2.445515954e-02 -2.445515954e-02 5.20 -2.131776304e-02 -2.131776304e-02 5.22 -1.855134834e-02 -1.855134834e-02 5.24 -1.611980309e-02 -1.611980309e-02 5.26 -1.398854374e-02 -1.398854374e-02 5.28 -1.212556785e-02 -1.212556785e-02 5.30 -1.050099373e-02 -1.050099373e-02 5.32 -9.087247149e-03 -9.087247149e-03 5.34 -7.859157635e-03 -7.859157635e-03 5.36 -6.793959619e-03 -6.793959619e-03 5.38 -5.871223978e-03 -5.871223978e-03 5.40 -5.072741269e-03 -5.072741269e-03 5.42 -4.382374010e-03 -4.382374010e-03 5.44 -3.785891562e-03 -3.785891562e-03 5.46 -3.270797939e-03 -3.270797939e-03 5.48 -2.826160092e-03 -2.826160092e-03 5.50 -2.442441965e-03 -2.442441965e-03 5.52 -2.111347806e-03 -2.111347806e-03 5.54 -1.825676846e-03 -1.825676846e-03 5.56 -1.579190402e-03 -1.579190402e-03 5.58 -1.366491711e-03 -1.366491711e-03 5.60 -1.182918275e-03 -1.182918275e-03 5.62 -1.024446149e-03 -1.024446149e-03 5.64 -8.876053748e-04 -8.876053748e-04 5.66 -7.694056475e-04 -7.694056475e-04 5.68 -6.672712757e-04 -6.672712757e-04 5.70 -5.789844672e-04 -5.789844672e-04 5.72 -5.026360323e-04 -5.026360323e-04 5.74 -4.365826404e-04 -4.365826404e-04 5.76 -3.794098376e-04 -3.794098376e-04 5.78 -3.299001050e-04 -3.299001050e-04 5.80 -2.870053102e-04 -2.870053102e-04 5.82 -2.498229741e-04 -2.498229741e-04 5.84 -2.175758461e-04 -2.175758461e-04 5.86 -1.895943365e-04 -1.895943365e-04 5.88 -1.653014172e-04 -1.653014172e-04 5.90 -1.441996483e-04 -1.441996483e-04 5.92 -1.258600340e-04 -1.258600340e-04 5.94 -1.099124521e-04 -1.099124521e-04 5.96 -9.603743567e-05 -9.603743567e-05 5.98 -8.395911488e-05 -8.395911488e-05 6.00 -7.343915568e-05 -7.343915568e-05