# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = Cu2FeNi # 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 2023-06-29 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 5.401128380e+02 5.401128380e+02 1.02 4.924637567e+02 4.924637567e+02 1.04 4.497262092e+02 4.497262092e+02 1.06 4.114407080e+02 4.114407080e+02 1.08 3.770400904e+02 3.770400904e+02 1.10 3.459002284e+02 3.459002284e+02 1.12 3.173740929e+02 3.173740929e+02 1.14 2.911606488e+02 2.911606488e+02 1.16 2.670285967e+02 2.670285967e+02 1.18 2.448185783e+02 2.448185783e+02 1.20 2.245144784e+02 2.245144784e+02 1.22 2.059978212e+02 2.059978212e+02 1.24 1.889047970e+02 1.889047970e+02 1.26 1.730989127e+02 1.730989127e+02 1.28 1.585330229e+02 1.585330229e+02 1.30 1.451783752e+02 1.451783752e+02 1.32 1.330032535e+02 1.330032535e+02 1.34 1.219243470e+02 1.219243470e+02 1.36 1.118529138e+02 1.118529138e+02 1.38 1.027014835e+02 1.027014835e+02 1.40 9.438564349e+01 9.438564349e+01 1.42 8.682374169e+01 8.682374169e+01 1.44 7.993701309e+01 7.993701309e+01 1.46 7.365189410e+01 7.365189410e+01 1.48 6.789851189e+01 6.789851189e+01 1.50 6.261298240e+01 6.261298240e+01 1.52 5.773710651e+01 5.773710651e+01 1.54 5.321956522e+01 5.321956522e+01 1.56 4.901735955e+01 4.901735955e+01 1.58 4.509128417e+01 4.509128417e+01 1.60 4.142030465e+01 4.142030465e+01 1.62 3.799218386e+01 3.799218386e+01 1.64 3.479707446e+01 3.479707446e+01 1.66 3.182633084e+01 3.182633084e+01 1.68 2.907196102e+01 2.907196102e+01 1.70 2.652557815e+01 2.652557815e+01 1.72 2.417536727e+01 2.417536727e+01 1.74 2.200409835e+01 2.200409835e+01 1.76 1.999130396e+01 1.999130396e+01 1.78 1.811787496e+01 1.811787496e+01 1.80 1.636738262e+01 1.636738262e+01 1.82 1.472382427e+01 1.472382427e+01 1.84 1.317122915e+01 1.317122915e+01 1.86 1.169342400e+01 1.169342400e+01 1.88 1.027369181e+01 1.027369181e+01 1.90 8.899595425e+00 8.899595425e+00 1.92 7.569998664e+00 7.569998664e+00 1.94 6.295301197e+00 6.295301197e+00 1.96 5.089787204e+00 5.089787204e+00 1.98 3.965409551e+00 3.965409551e+00 2.00 2.931929843e+00 2.931929843e+00 2.02 1.996257333e+00 1.996257333e+00 2.04 1.156624351e+00 1.156624351e+00 2.06 4.089096588e-01 4.089096588e-01 2.08 -2.527198955e-01 -2.527198955e-01 2.10 -8.343151986e-01 -8.343151986e-01 2.12 -1.342148350e+00 -1.342148350e+00 2.14 -1.782572112e+00 -1.782572112e+00 2.16 -2.161795497e+00 -2.161795497e+00 2.18 -2.485701328e+00 -2.485701328e+00 2.20 -2.759266549e+00 -2.759266549e+00 2.22 -2.986994455e+00 -2.986994455e+00 2.24 -3.173683802e+00 -3.173683802e+00 2.26 -3.324014250e+00 -3.324014250e+00 2.28 -3.442357228e+00 -3.442357228e+00 2.30 -3.533144091e+00 -3.533144091e+00 2.32 -3.601091761e+00 -3.601091761e+00 2.34 -3.651386478e+00 -3.651386478e+00 2.36 -3.688749199e+00 -3.688749199e+00 2.38 -3.715924573e+00 -3.715924573e+00 2.40 -3.733772207e+00 -3.733772207e+00 2.42 -3.743005956e+00 -3.743005956e+00 2.44 -3.744280929e+00 -3.744280929e+00 2.46 -3.738213162e+00 -3.738213162e+00 2.48 -3.725377825e+00 -3.725377825e+00 2.50 -3.706300093e+00 -3.706300093e+00 2.52 -3.681494934e+00 -3.681494934e+00 2.54 -3.652207327e+00 -3.652207327e+00 2.56 -3.619507834e+00 -3.619507834e+00 2.58 -3.584009741e+00 -3.584009741e+00 2.60 -3.546283588e+00 -3.546283588e+00 2.62 -3.506761598e+00 -3.506761598e+00 2.64 -3.465694473e+00 -3.465694473e+00 2.66 -3.423198518e+00 -3.423198518e+00 2.68 -3.379269700e+00 -3.379269700e+00 2.70 -3.333861612e+00 -3.333861612e+00 2.72 -3.286895698e+00 -3.286895698e+00 2.74 -3.238365054e+00 -3.238365054e+00 2.76 -3.188317353e+00 -3.188317353e+00 2.78 -3.136870800e+00 -3.136870800e+00 2.80 -3.084189204e+00 -3.084189204e+00 2.82 -3.030450805e+00 -3.030450805e+00 2.84 -2.975843310e+00 -2.975843310e+00 2.86 -2.920559167e+00 -2.920559167e+00 2.88 -2.864791239e+00 -2.864791239e+00 2.90 -2.808726197e+00 -2.808726197e+00 2.92 -2.752545903e+00 -2.752545903e+00 2.94 -2.696401343e+00 -2.696401343e+00 2.96 -2.640149891e+00 -2.640149891e+00 2.98 -2.583810700e+00 -2.583810700e+00 3.00 -2.527450517e+00 -2.527450517e+00 3.02 -2.471142522e+00 -2.471142522e+00 3.04 -2.415104118e+00 -2.415104118e+00 3.06 -2.359395253e+00 -2.359395253e+00 3.08 -2.303995216e+00 -2.303995216e+00 3.10 -2.248897814e+00 -2.248897814e+00 3.12 -2.194157650e+00 -2.194157650e+00 3.14 -2.139828263e+00 -2.139828263e+00 3.16 -2.085954469e+00 -2.085954469e+00 3.18 -2.032578682e+00 -2.032578682e+00 3.20 -1.979748783e+00 -1.979748783e+00 3.22 -1.927524654e+00 -1.927524654e+00 3.24 -1.875981883e+00 -1.875981883e+00 3.26 -1.825212447e+00 -1.825212447e+00 3.28 -1.775323545e+00 -1.775323545e+00 3.30 -1.726430515e+00 -1.726430515e+00 3.32 -1.678650833e+00 -1.678650833e+00 3.34 -1.632067065e+00 -1.632067065e+00 3.36 -1.586626977e+00 -1.586626977e+00 3.38 -1.542246774e+00 -1.542246774e+00 3.40 -1.498840207e+00 -1.498840207e+00 3.42 -1.456321415e+00 -1.456321415e+00 3.44 -1.414605614e+00 -1.414605614e+00 3.46 -1.373609040e+00 -1.373609040e+00 3.48 -1.333254826e+00 -1.333254826e+00 3.50 -1.293517333e+00 -1.293517333e+00 3.52 -1.254393523e+00 -1.254393523e+00 3.54 -1.215879057e+00 -1.215879057e+00 3.56 -1.177968024e+00 -1.177968024e+00 3.58 -1.140656080e+00 -1.140656080e+00 3.60 -1.103955993e+00 -1.103955993e+00 3.62 -1.067884583e+00 -1.067884583e+00 3.64 -1.032456652e+00 -1.032456652e+00 3.66 -9.976871181e-01 -9.976871181e-01 3.68 -9.635970379e-01 -9.635970379e-01 3.70 -9.302059088e-01 -9.302059088e-01 3.72 -8.975298335e-01 -8.975298335e-01 3.74 -8.655814929e-01 -8.655814929e-01 3.76 -8.343702154e-01 -8.343702154e-01 3.78 -8.039020338e-01 -8.039020338e-01 3.80 -7.741792419e-01 -7.741792419e-01 3.82 -7.452054875e-01 -7.452054875e-01 3.84 -7.170123510e-01 -7.170123510e-01 3.86 -6.896416824e-01 -6.896416824e-01 3.88 -6.631322476e-01 -6.631322476e-01 3.90 -6.375209604e-01 -6.375209604e-01 3.92 -6.128308234e-01 -6.128308234e-01 3.94 -5.890528805e-01 -5.890528805e-01 3.96 -5.661724802e-01 -5.661724802e-01 3.98 -5.441726166e-01 -5.441726166e-01 4.00 -5.230356185e-01 -5.230356185e-01 4.02 -5.027423681e-01 -5.027423681e-01 4.04 -4.832733519e-01 -4.832733519e-01 4.06 -4.646086062e-01 -4.646086062e-01 4.08 -4.467280309e-01 -4.467280309e-01 4.10 -4.296119336e-01 -4.296119336e-01 4.12 -4.132401490e-01 -4.132401490e-01 4.14 -3.975957274e-01 -3.975957274e-01 4.16 -3.826242522e-01 -3.826242522e-01 4.18 -3.681636940e-01 -3.681636940e-01 4.20 -3.541644571e-01 -3.541644571e-01 4.22 -3.405905880e-01 -3.405905880e-01 4.24 -3.274303022e-01 -3.274303022e-01 4.26 -3.146764920e-01 -3.146764920e-01 4.28 -3.023186703e-01 -3.023186703e-01 4.30 -2.903542296e-01 -2.903542296e-01 4.32 -2.787788551e-01 -2.787788551e-01 4.34 -2.675770431e-01 -2.675770431e-01 4.36 -2.567424414e-01 -2.567424414e-01 4.38 -2.462832979e-01 -2.462832979e-01 4.40 -2.362028679e-01 -2.362028679e-01 4.42 -2.264911235e-01 -2.264911235e-01 4.44 -2.171382199e-01 -2.171382199e-01 4.46 -2.081462443e-01 -2.081462443e-01 4.48 -1.995155147e-01 -1.995155147e-01 4.50 -1.912262510e-01 -1.912262510e-01 4.52 -1.832486817e-01 -1.832486817e-01 4.54 -1.755599726e-01 -1.755599726e-01 4.56 -1.681561241e-01 -1.681561241e-01 4.58 -1.610368598e-01 -1.610368598e-01 4.60 -1.541947116e-01 -1.541947116e-01 4.62 -1.476100483e-01 -1.476100483e-01 4.64 -1.412694652e-01 -1.412694652e-01 4.66 -1.351648520e-01 -1.351648520e-01 4.68 -1.292968137e-01 -1.292968137e-01 4.70 -1.236693572e-01 -1.236693572e-01 4.72 -1.182878499e-01 -1.182878499e-01 4.74 -1.131509223e-01 -1.131509223e-01 4.76 -1.082603231e-01 -1.082603231e-01 4.78 -1.036233274e-01 -1.036233274e-01 4.80 -9.922049327e-02 -9.922049327e-02 4.82 -9.488197262e-02 -9.488197262e-02 4.84 -9.055245999e-02 -9.055245999e-02 4.86 -8.629822558e-02 -8.629822558e-02 4.88 -8.217815284e-02 -8.217815284e-02 4.90 -7.824116991e-02 -7.824116991e-02 4.92 -7.457156128e-02 -7.457156128e-02 4.94 -7.112203410e-02 -7.112203410e-02 4.96 -6.764477993e-02 -6.764477993e-02 4.98 -6.394654170e-02 -6.394654170e-02 5.00 -5.989482649e-02 -5.989482649e-02 5.02 -5.541811273e-02 -5.541811273e-02 5.04 -5.048611112e-02 -5.048611112e-02 5.06 -4.522220949e-02 -4.522220949e-02 5.08 -3.993033695e-02 -3.993033695e-02 5.10 -3.485431472e-02 -3.485431472e-02 5.12 -3.016870965e-02 -3.016870965e-02 5.14 -2.598523270e-02 -2.598523270e-02 5.16 -2.235837245e-02 -2.235837245e-02 5.18 -1.929699025e-02 -1.929699025e-02 5.20 -1.677651998e-02 -1.677651998e-02 5.22 -1.475091615e-02 -1.475091615e-02 5.24 -1.316081614e-02 -1.316081614e-02 5.26 -1.194172363e-02 -1.194172363e-02 5.28 -1.102864815e-02 -1.102864815e-02 5.30 -1.036380436e-02 -1.036380436e-02 5.32 -9.895140124e-03 -9.895140124e-03 5.34 -9.576345728e-03 -9.576345728e-03 5.36 -9.369712151e-03 -9.369712151e-03 5.38 -9.242994573e-03 -9.242994573e-03 5.40 -9.170794580e-03 -9.170794580e-03 5.42 -9.133787185e-03 -9.133787185e-03 5.44 -9.117553285e-03 -9.117553285e-03 5.46 -9.111977152e-03 -9.111977152e-03 5.48 -9.110774211e-03 -9.110774211e-03 5.50 -9.110554248e-03 -9.110554248e-03 5.52 -9.110554250e-03 -9.110554250e-03 5.54 -9.110554250e-03 -9.110554250e-03 5.56 -9.110554250e-03 -9.110554250e-03 5.58 -9.110554250e-03 -9.110554250e-03 5.60 -9.110554250e-03 -9.110554250e-03 5.62 -9.110554250e-03 -9.110554250e-03 5.64 -9.110554250e-03 -9.110554250e-03 5.66 -9.110554250e-03 -9.110554250e-03 5.68 -9.110554250e-03 -9.110554250e-03 5.70 -9.110554250e-03 -9.110554250e-03 5.72 -9.110554250e-03 -9.110554250e-03 5.74 -9.110554250e-03 -9.110554250e-03 5.76 -9.110554250e-03 -9.110554250e-03 5.78 -9.110554250e-03 -9.110554250e-03 5.80 -9.110554250e-03 -9.110554250e-03 5.82 -9.110554250e-03 -9.110554250e-03 5.84 -9.110554250e-03 -9.110554250e-03 5.86 -9.110554250e-03 -9.110554250e-03 5.88 -9.110554250e-03 -9.110554250e-03 5.90 -9.110554250e-03 -9.110554250e-03 5.92 -9.110554250e-03 -9.110554250e-03 5.94 -9.110554250e-03 -9.110554250e-03 5.96 -9.110554250e-03 -9.110554250e-03 5.98 -9.110554250e-03 -9.110554250e-03 6.00 -9.110554250e-03 -9.110554250e-03