# 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 = CoFe2Ti # 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 2024-11-27 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 -4.306329408e+02 -4.306329408e+02 1.04 -4.049403629e+02 -4.049403629e+02 1.06 -3.817416851e+02 -3.817416851e+02 1.08 -3.604153478e+02 -3.604153478e+02 1.10 -3.406656219e+02 -3.406656219e+02 1.12 -3.225398267e+02 -3.225398267e+02 1.14 -3.062444173e+02 -3.062444173e+02 1.16 -2.918923958e+02 -2.918923958e+02 1.18 -2.789877156e+02 -2.789877156e+02 1.20 -2.666115066e+02 -2.666115066e+02 1.22 -2.542426806e+02 -2.542426806e+02 1.24 -2.420011357e+02 -2.420011357e+02 1.26 -2.302394612e+02 -2.302394612e+02 1.28 -2.192201519e+02 -2.192201519e+02 1.30 -2.089785750e+02 -2.089785750e+02 1.32 -1.994492313e+02 -1.994492313e+02 1.34 -1.904310870e+02 -1.904310870e+02 1.36 -1.816409022e+02 -1.816409022e+02 1.38 -1.729026695e+02 -1.729026695e+02 1.40 -1.642633759e+02 -1.642633759e+02 1.42 -1.558906720e+02 -1.558906720e+02 1.44 -1.478859997e+02 -1.478859997e+02 1.46 -1.401418396e+02 -1.401418396e+02 1.48 -1.324611017e+02 -1.324611017e+02 1.50 -1.247580910e+02 -1.247580910e+02 1.52 -1.170580787e+02 -1.170580787e+02 1.54 -1.094847747e+02 -1.094847747e+02 1.56 -1.022075512e+02 -1.022075512e+02 1.58 -9.540520909e+01 -9.540520909e+01 1.60 -8.914382277e+01 -8.914382277e+01 1.62 -8.333670912e+01 -8.333670912e+01 1.64 -7.784285109e+01 -7.784285109e+01 1.66 -7.258302281e+01 -7.258302281e+01 1.68 -6.754065182e+01 -6.754065182e+01 1.70 -6.270814150e+01 -6.270814150e+01 1.72 -5.805531745e+01 -5.805531745e+01 1.74 -5.355300629e+01 -5.355300629e+01 1.76 -4.920055719e+01 -4.920055719e+01 1.78 -4.499893728e+01 -4.499893728e+01 1.80 -4.094542267e+01 -4.094542267e+01 1.82 -3.703509566e+01 -3.703509566e+01 1.84 -3.326428547e+01 -3.326428547e+01 1.86 -2.962701994e+01 -2.962701994e+01 1.88 -2.612010455e+01 -2.612010455e+01 1.90 -2.274988647e+01 -2.274988647e+01 1.92 -1.952917963e+01 -1.952917963e+01 1.94 -1.646269639e+01 -1.646269639e+01 1.96 -1.352790433e+01 -1.352790433e+01 1.98 -1.067374017e+01 -1.067374017e+01 2.00 -7.845831432e+00 -7.845831432e+00 2.02 -5.254207276e+00 -5.254207276e+00 2.04 -3.344502685e+00 -3.344502685e+00 2.06 -2.072409085e+00 -2.072409085e+00 2.08 -1.349867579e+00 -1.349867579e+00 2.10 -1.053659234e+00 -1.053659234e+00 2.12 -1.067902710e+00 -1.067902710e+00 2.14 -1.275296735e+00 -1.275296735e+00 2.16 -1.577246954e+00 -1.577246954e+00 2.18 -1.907160172e+00 -1.907160172e+00 2.20 -2.229124800e+00 -2.229124800e+00 2.22 -2.529029016e+00 -2.529029016e+00 2.24 -2.805119001e+00 -2.805119001e+00 2.26 -3.057813647e+00 -3.057813647e+00 2.28 -3.288076276e+00 -3.288076276e+00 2.30 -3.495908200e+00 -3.495908200e+00 2.32 -3.679730302e+00 -3.679730302e+00 2.34 -3.837518616e+00 -3.837518616e+00 2.36 -3.969028004e+00 -3.969028004e+00 2.38 -4.076465788e+00 -4.076465788e+00 2.40 -4.163327576e+00 -4.163327576e+00 2.42 -4.234059922e+00 -4.234059922e+00 2.44 -4.293421391e+00 -4.293421391e+00 2.46 -4.343774395e+00 -4.343774395e+00 2.48 -4.384528054e+00 -4.384528054e+00 2.50 -4.415061756e+00 -4.415061756e+00 2.52 -4.434503037e+00 -4.434503037e+00 2.54 -4.441723756e+00 -4.441723756e+00 2.56 -4.436487275e+00 -4.436487275e+00 2.58 -4.420379095e+00 -4.420379095e+00 2.60 -4.395834399e+00 -4.395834399e+00 2.62 -4.365266256e+00 -4.365266256e+00 2.64 -4.330741866e+00 -4.330741866e+00 2.66 -4.294130894e+00 -4.294130894e+00 2.68 -4.256771088e+00 -4.256771088e+00 2.70 -4.219364230e+00 -4.219364230e+00 2.72 -4.181891887e+00 -4.181891887e+00 2.74 -4.143407126e+00 -4.143407126e+00 2.76 -4.102189123e+00 -4.102189123e+00 2.78 -4.057662838e+00 -4.057662838e+00 2.80 -4.009703211e+00 -4.009703211e+00 2.82 -3.957774231e+00 -3.957774231e+00 2.84 -3.901176352e+00 -3.901176352e+00 2.86 -3.839788015e+00 -3.839788015e+00 2.88 -3.774139136e+00 -3.774139136e+00 2.90 -3.705270754e+00 -3.705270754e+00 2.92 -3.634219461e+00 -3.634219461e+00 2.94 -3.562057687e+00 -3.562057687e+00 2.96 -3.489815523e+00 -3.489815523e+00 2.98 -3.418363865e+00 -3.418363865e+00 3.00 -3.348442958e+00 -3.348442958e+00 3.02 -3.280719618e+00 -3.280719618e+00 3.04 -3.215845096e+00 -3.215845096e+00 3.06 -3.154576993e+00 -3.154576993e+00 3.08 -3.097709063e+00 -3.097709063e+00 3.10 -3.045916199e+00 -3.045916199e+00 3.12 -2.999800414e+00 -2.999800414e+00 3.14 -2.958983063e+00 -2.958983063e+00 3.16 -2.918630642e+00 -2.918630642e+00 3.18 -2.872293957e+00 -2.872293957e+00 3.20 -2.813408661e+00 -2.813408661e+00 3.22 -2.735426271e+00 -2.735426271e+00 3.24 -2.632370925e+00 -2.632370925e+00 3.26 -2.499685808e+00 -2.499685808e+00 3.28 -2.335073215e+00 -2.335073215e+00 3.30 -2.139123315e+00 -2.139123315e+00 3.32 -1.915348883e+00 -1.915348883e+00 3.34 -1.669491796e+00 -1.669491796e+00 3.36 -1.408818119e+00 -1.408818119e+00 3.38 -1.144094596e+00 -1.144094596e+00 3.40 -9.719898326e-01 -9.719898326e-01 3.42 -9.193274589e-01 -9.193274589e-01 3.44 -8.668191934e-01 -8.668191934e-01 3.46 -8.145801328e-01 -8.145801328e-01 3.48 -7.627133674e-01 -7.627133674e-01 3.50 -7.113231677e-01 -7.113231677e-01 3.52 -6.605048569e-01 -6.605048569e-01 3.54 -6.103442349e-01 -6.103442349e-01 3.56 -5.609226170e-01 -5.609226170e-01 3.58 -5.123609998e-01 -5.123609998e-01 3.60 -4.648437320e-01 -4.648437320e-01 3.62 -4.185685660e-01 -4.185685660e-01 3.64 -3.737378726e-01 -3.737378726e-01 3.66 -3.305543466e-01 -3.305543466e-01 3.68 -2.892222952e-01 -2.892222952e-01 3.70 -2.499436421e-01 -2.499436421e-01 3.72 -2.128749233e-01 -2.128749233e-01 3.74 -1.781011563e-01 -1.781011563e-01 3.76 -1.456862339e-01 -1.456862339e-01 3.78 -1.156794419e-01 -1.156794419e-01 3.80 -8.811522239e-02 -8.811522239e-02 3.82 -6.301332688e-02 -6.301332688e-02 3.84 -4.037936692e-02 -4.037936692e-02 3.86 -2.020183329e-02 -2.020183329e-02 3.88 -2.429118070e-03 -2.429118070e-03 3.90 1.301801223e-02 1.301801223e-02 3.92 2.623157255e-02 2.623157255e-02 3.94 3.731374804e-02 3.731374804e-02 3.96 4.637416188e-02 4.637416188e-02 3.98 5.353013933e-02 5.353013933e-02 4.00 5.890573174e-02 5.890573174e-02 4.02 6.262529802e-02 6.262529802e-02 4.04 6.480292961e-02 6.480292961e-02 4.06 6.555358928e-02 6.555358928e-02 4.08 6.498930746e-02 6.498930746e-02 4.10 6.321689303e-02 6.321689303e-02 4.12 6.034333647e-02 6.034333647e-02 4.14 5.646514492e-02 5.646514492e-02 4.16 5.166124659e-02 5.166124659e-02 4.18 4.600803310e-02 4.600803310e-02 4.20 3.958086390e-02 3.958086390e-02 4.22 3.245614422e-02 3.245614422e-02 4.24 2.470916071e-02 2.470916071e-02 4.26 1.641311970e-02 1.641311970e-02 4.28 7.637974140e-03 7.637974140e-03 4.30 -1.550990367e-03 -1.550990367e-03 4.32 -1.109069825e-02 -1.109069825e-02 4.34 -2.092058552e-02 -2.092058552e-02 4.36 -3.100271845e-02 -3.100271845e-02 4.38 -4.132189100e-02 -4.132189100e-02 4.40 -5.186192215e-02 -5.186192215e-02 4.42 -6.260450488e-02 -6.260450488e-02 4.44 -7.352852410e-02 -7.352852410e-02 4.46 -8.460902557e-02 -8.460902557e-02 4.48 -9.581670911e-02 -9.581670911e-02 4.50 -1.071169596e-01 -1.071169596e-01 4.52 -1.184649936e-01 -1.184649936e-01 4.54 -1.297863306e-01 -1.297863306e-01 4.56 -1.410017485e-01 -1.410017485e-01 4.58 -1.520287951e-01 -1.520287951e-01 4.60 -1.627794106e-01 -1.627794106e-01 4.62 -1.731613781e-01 -1.731613781e-01 4.64 -1.830813342e-01 -1.830813342e-01 4.66 -1.924478585e-01 -1.924478585e-01 4.68 -2.011752360e-01 -2.011752360e-01 4.70 -2.091896370e-01 -2.091896370e-01 4.72 -2.164370501e-01 -2.164370501e-01 4.74 -2.228791426e-01 -2.228791426e-01 4.76 -2.284929674e-01 -2.284929674e-01 4.78 -2.332868168e-01 -2.332868168e-01 4.80 -2.372942518e-01 -2.372942518e-01 4.82 -2.405470132e-01 -2.405470132e-01 4.84 -2.430777962e-01 -2.430777962e-01 4.86 -2.449176377e-01 -2.449176377e-01 4.88 -2.460932903e-01 -2.460932903e-01 4.90 -2.466249589e-01 -2.466249589e-01 4.92 -2.465253320e-01 -2.465253320e-01 4.94 -2.457993393e-01 -2.457993393e-01 4.96 -2.444445909e-01 -2.444445909e-01 4.98 -2.424521266e-01 -2.424521266e-01 5.00 -2.398076892e-01 -2.398076892e-01 5.02 -2.364921337e-01 -2.364921337e-01 5.04 -2.324828622e-01 -2.324828622e-01 5.06 -2.277648289e-01 -2.277648289e-01 5.08 -2.223279491e-01 -2.223279491e-01 5.10 -2.161631992e-01 -2.161631992e-01 5.12 -2.092636274e-01 -2.092636274e-01 5.14 -2.016257060e-01 -2.016257060e-01 5.16 -1.932511094e-01 -1.932511094e-01 5.18 -1.841490300e-01 -1.841490300e-01 5.20 -1.743386150e-01 -1.743386150e-01 5.22 -1.638526841e-01 -1.638526841e-01 5.24 -1.527528976e-01 -1.527528976e-01 5.26 -1.411262282e-01 -1.411262282e-01 5.28 -1.290822982e-01 -1.290822982e-01 5.30 -1.167550152e-01 -1.167550152e-01 5.32 -1.043021184e-01 -1.043021184e-01 5.34 -9.190260210e-02 -9.190260210e-02 5.36 -7.975089070e-02 -7.975089070e-02 5.38 -6.804857287e-02 -6.804857287e-02 5.40 -5.699277269e-02 -5.699277269e-02 5.42 -4.676348319e-02 -4.676348319e-02 5.44 -3.751067017e-02 -3.751067017e-02 5.46 -2.934336337e-02 -2.934336337e-02 5.48 -2.232251824e-02 -2.232251824e-02 5.50 -1.645887294e-02 -1.645887294e-02 5.52 -1.171578420e-02 -1.171578420e-02 5.54 -8.011222459e-03 -8.011222459e-03 5.56 -5.220684397e-03 -5.220684397e-03 5.58 -3.206086093e-03 -3.206086093e-03 5.60 -1.820892540e-03 -1.820892540e-03 5.62 -9.232199331e-04 -9.232199331e-04 5.64 -3.849133273e-04 -3.849133273e-04 5.66 -9.637033427e-05 -9.637033427e-05 5.68 3.114271027e-05 3.114271027e-05 5.70 6.558393166e-05 6.558393166e-05 5.72 5.546212481e-05 5.546212481e-05 5.74 3.205739690e-05 3.205739690e-05 5.76 1.235978000e-05 1.235978000e-05 5.78 2.295158900e-06 2.295158900e-06 5.80 -6.134137930e-09 -6.110215516e-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