# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoCr2Ti # 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 2024-03-01 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 -2.352017576e+02 -2.352017576e+02 1.04 -2.213028282e+02 -2.213028282e+02 1.06 -2.086432600e+02 -2.086432600e+02 1.08 -1.971149114e+02 -1.971149114e+02 1.10 -1.866704134e+02 -1.866704134e+02 1.12 -1.771031051e+02 -1.771031051e+02 1.14 -1.683275959e+02 -1.683275959e+02 1.16 -1.605109006e+02 -1.605109006e+02 1.18 -1.536738872e+02 -1.536738872e+02 1.20 -1.475702600e+02 -1.475702600e+02 1.22 -1.419990732e+02 -1.419990732e+02 1.24 -1.368406157e+02 -1.368406157e+02 1.26 -1.318766048e+02 -1.318766048e+02 1.28 -1.269220292e+02 -1.269220292e+02 1.30 -1.220245129e+02 -1.220245129e+02 1.32 -1.173751142e+02 -1.173751142e+02 1.34 -1.130006236e+02 -1.130006236e+02 1.36 -1.087767678e+02 -1.087767678e+02 1.38 -1.046280689e+02 -1.046280689e+02 1.40 -1.005961226e+02 -1.005961226e+02 1.42 -9.673720069e+01 -9.673720069e+01 1.44 -9.303354368e+01 -9.303354368e+01 1.46 -8.934268569e+01 -8.934268569e+01 1.48 -8.546988132e+01 -8.546988132e+01 1.50 -8.128423749e+01 -8.128423749e+01 1.52 -7.677564031e+01 -7.677564031e+01 1.54 -7.206696546e+01 -7.206696546e+01 1.56 -6.731036221e+01 -6.731036221e+01 1.58 -6.262289122e+01 -6.262289122e+01 1.60 -5.805978354e+01 -5.805978354e+01 1.62 -5.362597224e+01 -5.362597224e+01 1.64 -4.929752666e+01 -4.929752666e+01 1.66 -4.505865052e+01 -4.505865052e+01 1.68 -4.090760422e+01 -4.090760422e+01 1.70 -3.686876400e+01 -3.686876400e+01 1.72 -3.298603465e+01 -3.298603465e+01 1.74 -2.930841980e+01 -2.930841980e+01 1.76 -2.588571539e+01 -2.588571539e+01 1.78 -2.274224415e+01 -2.274224415e+01 1.80 -1.987978715e+01 -1.987978715e+01 1.82 -1.729475936e+01 -1.729475936e+01 1.84 -1.497891675e+01 -1.497891675e+01 1.86 -1.291000766e+01 -1.291000766e+01 1.88 -1.104458814e+01 -1.104458814e+01 1.90 -9.327264500e+00 -9.327264500e+00 1.92 -7.790617855e+00 -7.790617855e+00 1.94 -6.392760728e+00 -6.392760728e+00 1.96 -5.093045409e+00 -5.093045409e+00 1.98 -4.020396126e+00 -4.020396126e+00 2.00 -3.233794602e+00 -3.233794602e+00 2.02 -2.685153991e+00 -2.685153991e+00 2.04 -2.330999745e+00 -2.330999745e+00 2.06 -2.134105550e+00 -2.134105550e+00 2.08 -2.064191054e+00 -2.064191054e+00 2.10 -2.096573678e+00 -2.096573678e+00 2.12 -2.209976254e+00 -2.209976254e+00 2.14 -2.383947371e+00 -2.383947371e+00 2.16 -2.596877116e+00 -2.596877116e+00 2.18 -2.827114955e+00 -2.827114955e+00 2.20 -3.053612610e+00 -3.053612610e+00 2.22 -3.260463535e+00 -3.260463535e+00 2.24 -3.439420037e+00 -3.439420037e+00 2.26 -3.585849956e+00 -3.585849956e+00 2.28 -3.697408026e+00 -3.697408026e+00 2.30 -3.778322195e+00 -3.778322195e+00 2.32 -3.837990484e+00 -3.837990484e+00 2.34 -3.885789710e+00 -3.885789710e+00 2.36 -3.928711150e+00 -3.928711150e+00 2.38 -3.970671910e+00 -3.970671910e+00 2.40 -4.014379947e+00 -4.014379947e+00 2.42 -4.058409456e+00 -4.058409456e+00 2.44 -4.100281859e+00 -4.100281859e+00 2.46 -4.137733479e+00 -4.137733479e+00 2.48 -4.169090559e+00 -4.169090559e+00 2.50 -4.193121176e+00 -4.193121176e+00 2.52 -4.208971492e+00 -4.208971492e+00 2.54 -4.217088152e+00 -4.217088152e+00 2.56 -4.218097344e+00 -4.218097344e+00 2.58 -4.212650308e+00 -4.212650308e+00 2.60 -4.201578581e+00 -4.201578581e+00 2.62 -4.185687784e+00 -4.185687784e+00 2.64 -4.165634755e+00 -4.165634755e+00 2.66 -4.141909825e+00 -4.141909825e+00 2.68 -4.114723243e+00 -4.114723243e+00 2.70 -4.084092284e+00 -4.084092284e+00 2.72 -4.049928850e+00 -4.049928850e+00 2.74 -4.012025829e+00 -4.012025829e+00 2.76 -3.970404939e+00 -3.970404939e+00 2.78 -3.925445505e+00 -3.925445505e+00 2.80 -3.877710597e+00 -3.877710597e+00 2.82 -3.827774607e+00 -3.827774607e+00 2.84 -3.776028938e+00 -3.776028938e+00 2.86 -3.722598324e+00 -3.722598324e+00 2.88 -3.667314107e+00 -3.667314107e+00 2.90 -3.609912630e+00 -3.609912630e+00 2.92 -3.550350228e+00 -3.550350228e+00 2.94 -3.488534805e+00 -3.488534805e+00 2.96 -3.424422406e+00 -3.424422406e+00 2.98 -3.358170510e+00 -3.358170510e+00 3.00 -3.290135463e+00 -3.290135463e+00 3.02 -3.220823996e+00 -3.220823996e+00 3.04 -3.150801050e+00 -3.150801050e+00 3.06 -3.080486407e+00 -3.080486407e+00 3.08 -3.010083080e+00 -3.010083080e+00 3.10 -2.939669292e+00 -2.939669292e+00 3.12 -2.869307387e+00 -2.869307387e+00 3.14 -2.798983525e+00 -2.798983525e+00 3.16 -2.728694979e+00 -2.728694979e+00 3.18 -2.658481147e+00 -2.658481147e+00 3.20 -2.588439959e+00 -2.588439959e+00 3.22 -2.518598055e+00 -2.518598055e+00 3.24 -2.448947580e+00 -2.448947580e+00 3.26 -2.379525579e+00 -2.379525579e+00 3.28 -2.310424793e+00 -2.310424793e+00 3.30 -2.241774866e+00 -2.241774866e+00 3.32 -2.173658106e+00 -2.173658106e+00 3.34 -2.106027332e+00 -2.106027332e+00 3.36 -2.038775205e+00 -2.038775205e+00 3.38 -1.971783025e+00 -1.971783025e+00 3.40 -1.904968224e+00 -1.904968224e+00 3.42 -1.838304903e+00 -1.838304903e+00 3.44 -1.771788254e+00 -1.771788254e+00 3.46 -1.705448252e+00 -1.705448252e+00 3.48 -1.639367263e+00 -1.639367263e+00 3.50 -1.573692765e+00 -1.573692765e+00 3.52 -1.508612382e+00 -1.508612382e+00 3.54 -1.444321842e+00 -1.444321842e+00 3.56 -1.381021179e+00 -1.381021179e+00 3.58 -1.318896014e+00 -1.318896014e+00 3.60 -1.258096093e+00 -1.258096093e+00 3.62 -1.198757947e+00 -1.198757947e+00 3.64 -1.141009234e+00 -1.141009234e+00 3.66 -1.084987880e+00 -1.084987880e+00 3.68 -1.030829783e+00 -1.030829783e+00 3.70 -9.786572238e-01 -9.786572238e-01 3.72 -9.285400181e-01 -9.285400181e-01 3.74 -8.804719371e-01 -8.804719371e-01 3.76 -8.344205861e-01 -8.344205861e-01 3.78 -7.903352651e-01 -7.903352651e-01 3.80 -7.481479653e-01 -7.481479653e-01 3.82 -7.077744990e-01 -7.077744990e-01 3.84 -6.691156428e-01 -6.691156428e-01 3.86 -6.320640968e-01 -6.320640968e-01 3.88 -5.965506612e-01 -5.965506612e-01 3.90 -5.625241719e-01 -5.625241719e-01 3.92 -5.299270446e-01 -5.299270446e-01 3.94 -4.986976681e-01 -4.986976681e-01 3.96 -4.687728614e-01 -4.687728614e-01 3.98 -4.400864928e-01 -4.400864928e-01 4.00 -4.125693189e-01 -4.125693189e-01 4.02 -3.861549892e-01 -3.861549892e-01 4.04 -3.607900529e-01 -3.607900529e-01 4.06 -3.364218538e-01 -3.364218538e-01 4.08 -3.130024149e-01 -3.130024149e-01 4.10 -2.904897265e-01 -2.904897265e-01 4.12 -2.688415888e-01 -2.688415888e-01 4.14 -2.480050018e-01 -2.480050018e-01 4.16 -2.279090607e-01 -2.279090607e-01 4.18 -2.084819812e-01 -2.084819812e-01 4.20 -1.896602713e-01 -1.896602713e-01 4.22 -1.714227939e-01 -1.714227939e-01 4.24 -1.539740794e-01 -1.539740794e-01 4.26 -1.381598151e-01 -1.381598151e-01 4.28 -1.247195258e-01 -1.247195258e-01 4.30 -1.141092014e-01 -1.141092014e-01 4.32 -1.065281419e-01 -1.065281419e-01 4.34 -1.019462334e-01 -1.019462334e-01 4.36 -1.001500635e-01 -1.001500635e-01 4.38 -1.007762724e-01 -1.007762724e-01 4.40 -1.033236137e-01 -1.033236137e-01 4.42 -1.071960666e-01 -1.071960666e-01 4.44 -1.117515281e-01 -1.117515281e-01 4.46 -1.163532629e-01 -1.163532629e-01 4.48 -1.204197145e-01 -1.204197145e-01 4.50 -1.234711183e-01 -1.234711183e-01 4.52 -1.251728310e-01 -1.251728310e-01 4.54 -1.254399700e-01 -1.254399700e-01 4.56 -1.244343209e-01 -1.244343209e-01 4.58 -1.224592113e-01 -1.224592113e-01 4.60 -1.198843617e-01 -1.198843617e-01 4.62 -1.170719500e-01 -1.170719500e-01 4.64 -1.143067934e-01 -1.143067934e-01 4.66 -1.117450610e-01 -1.117450610e-01 4.68 -1.093943725e-01 -1.093943725e-01 4.70 -1.071306799e-01 -1.071306799e-01 4.72 -1.047486140e-01 -1.047486140e-01 4.74 -1.020157293e-01 -1.020157293e-01 4.76 -9.872770575e-02 -9.872770575e-02 4.78 -9.473447638e-02 -9.473447638e-02 4.80 -8.996114691e-02 -8.996114691e-02 4.82 -8.442417966e-02 -8.442417966e-02 4.84 -7.819845910e-02 -7.819845910e-02 4.86 -7.139210325e-02 -7.139210325e-02 4.88 -6.412830595e-02 -6.412830595e-02 4.90 -5.653416958e-02 -5.653416958e-02 4.92 -4.873407290e-02 -4.873407290e-02 4.94 -4.084840433e-02 -4.084840433e-02 4.96 -3.299179846e-02 -3.299179846e-02 4.98 -2.527301847e-02 -2.527301847e-02 5.00 -1.779311133e-02 -1.779311133e-02 5.02 -1.064716315e-02 -1.064716315e-02 5.04 -3.931807799e-03 -3.931807799e-03 5.06 2.274541479e-03 2.274541479e-03 5.08 7.910812644e-03 7.910812644e-03 5.10 1.292718571e-02 1.292718571e-02 5.12 1.728544278e-02 1.728544278e-02 5.14 2.095938186e-02 2.095938186e-02 5.16 2.393521140e-02 2.393521140e-02 5.18 2.621194561e-02 2.621194561e-02 5.20 2.780156882e-02 2.780156882e-02 5.22 2.873218597e-02 2.873218597e-02 5.24 2.905116916e-02 2.905116916e-02 5.26 2.881413061e-02 2.881413061e-02 5.28 2.808300881e-02 2.808300881e-02 5.30 2.692573519e-02 2.692573519e-02 5.32 2.541563804e-02 2.541563804e-02 5.34 2.362954975e-02 2.362954975e-02 5.36 2.164531655e-02 2.164531655e-02 5.38 1.953886183e-02 1.953886183e-02 5.40 1.738121830e-02 1.738121830e-02 5.42 1.523573568e-02 1.523573568e-02 5.44 1.315657339e-02 1.315657339e-02 5.46 1.118798616e-02 1.118798616e-02 5.48 9.364368319e-03 9.364368319e-03 5.50 7.711830121e-03 7.711830121e-03 5.52 6.249578438e-03 6.249578438e-03 5.54 4.985154118e-03 4.985154118e-03 5.56 3.907526742e-03 3.907526742e-03 5.58 3.001810184e-03 3.001810184e-03 5.60 2.252115870e-03 2.252115870e-03 5.62 1.642446094e-03 1.642446094e-03 5.64 1.156743427e-03 1.156743427e-03 5.66 7.796478706e-04 7.796478706e-04 5.68 4.962446044e-04 4.962446044e-04 5.70 2.923062245e-04 2.923062245e-04 5.72 1.540887992e-04 1.540887992e-04 5.74 6.841440302e-05 6.841440302e-05 5.76 2.244727741e-05 2.244727741e-05 5.78 3.734154442e-06 3.734154442e-06 5.80 2.605609165e-09 2.622971455e-09 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00