# 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 = CrNi2Ti # 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 -2.006623316e+02 -2.006623316e+02 1.04 -1.893920303e+02 -1.893920303e+02 1.06 -1.793323392e+02 -1.793323392e+02 1.08 -1.702931081e+02 -1.702931081e+02 1.10 -1.622256429e+02 -1.622256429e+02 1.12 -1.550082540e+02 -1.550082540e+02 1.14 -1.484863541e+02 -1.484863541e+02 1.16 -1.426435506e+02 -1.426435506e+02 1.18 -1.373638765e+02 -1.373638765e+02 1.20 -1.323642306e+02 -1.323642306e+02 1.22 -1.275374404e+02 -1.275374404e+02 1.24 -1.229531825e+02 -1.229531825e+02 1.26 -1.185579979e+02 -1.185579979e+02 1.28 -1.141871308e+02 -1.141871308e+02 1.30 -1.098350492e+02 -1.098350492e+02 1.32 -1.056618044e+02 -1.056618044e+02 1.34 -1.017301778e+02 -1.017301778e+02 1.36 -9.793886663e+01 -9.793886663e+01 1.38 -9.419132328e+01 -9.419132328e+01 1.40 -9.049242368e+01 -9.049242368e+01 1.42 -8.690352163e+01 -8.690352163e+01 1.44 -8.344606918e+01 -8.344606918e+01 1.46 -8.003294407e+01 -8.003294407e+01 1.48 -7.652196097e+01 -7.652196097e+01 1.50 -7.280236347e+01 -7.280236347e+01 1.52 -6.884994769e+01 -6.884994769e+01 1.54 -6.473499546e+01 -6.473499546e+01 1.56 -6.057895779e+01 -6.057895779e+01 1.58 -5.650103593e+01 -5.650103593e+01 1.60 -5.257569804e+01 -5.257569804e+01 1.62 -4.880920751e+01 -4.880920751e+01 1.64 -4.515234667e+01 -4.515234667e+01 1.66 -4.155687530e+01 -4.155687530e+01 1.68 -3.799881585e+01 -3.799881585e+01 1.70 -3.449226559e+01 -3.449226559e+01 1.72 -3.107097220e+01 -3.107097220e+01 1.74 -2.776470336e+01 -2.776470336e+01 1.76 -2.461000141e+01 -2.461000141e+01 1.78 -2.164087756e+01 -2.164087756e+01 1.80 -1.888162731e+01 -1.888162731e+01 1.82 -1.634868526e+01 -1.634868526e+01 1.84 -1.404353019e+01 -1.404353019e+01 1.86 -1.194666875e+01 -1.194666875e+01 1.88 -1.002209201e+01 -1.002209201e+01 1.90 -8.238516734e+00 -8.238516734e+00 1.92 -6.641493786e+00 -6.641493786e+00 1.94 -5.194732461e+00 -5.194732461e+00 1.96 -3.950071640e+00 -3.950071640e+00 1.98 -3.036989410e+00 -3.036989410e+00 2.00 -2.401485003e+00 -2.401485003e+00 2.02 -1.995568288e+00 -1.995568288e+00 2.04 -1.777807362e+00 -1.777807362e+00 2.06 -1.709982706e+00 -1.709982706e+00 2.08 -1.759214962e+00 -1.759214962e+00 2.10 -1.897344938e+00 -1.897344938e+00 2.12 -2.099316369e+00 -2.099316369e+00 2.14 -2.341882075e+00 -2.341882075e+00 2.16 -2.603317368e+00 -2.603317368e+00 2.18 -2.864466163e+00 -2.864466163e+00 2.20 -3.107771728e+00 -3.107771728e+00 2.22 -3.321046425e+00 -3.321046425e+00 2.24 -3.499083901e+00 -3.499083901e+00 2.26 -3.642760484e+00 -3.642760484e+00 2.28 -3.757463432e+00 -3.757463432e+00 2.30 -3.847255605e+00 -3.847255605e+00 2.32 -3.917956779e+00 -3.917956779e+00 2.34 -3.974513473e+00 -3.974513473e+00 2.36 -4.020536106e+00 -4.020536106e+00 2.38 -4.060054325e+00 -4.060054325e+00 2.40 -4.096950009e+00 -4.096950009e+00 2.42 -4.132585026e+00 -4.132585026e+00 2.44 -4.165345510e+00 -4.165345510e+00 2.46 -4.193830150e+00 -4.193830150e+00 2.48 -4.217314800e+00 -4.217314800e+00 2.50 -4.235407860e+00 -4.235407860e+00 2.52 -4.247051453e+00 -4.247051453e+00 2.54 -4.251889201e+00 -4.251889201e+00 2.56 -4.250341597e+00 -4.250341597e+00 2.58 -4.242814086e+00 -4.242814086e+00 2.60 -4.229804735e+00 -4.229804735e+00 2.62 -4.211723052e+00 -4.211723052e+00 2.64 -4.188776382e+00 -4.188776382e+00 2.66 -4.161248438e+00 -4.161248438e+00 2.68 -4.129450527e+00 -4.129450527e+00 2.70 -4.093667520e+00 -4.093667520e+00 2.72 -4.054229720e+00 -4.054229720e+00 2.74 -4.011414408e+00 -4.011414408e+00 2.76 -3.965402065e+00 -3.965402065e+00 2.78 -3.916563377e+00 -3.916563377e+00 2.80 -3.865550900e+00 -3.865550900e+00 2.82 -3.813011890e+00 -3.813011890e+00 2.84 -3.759381774e+00 -3.759381774e+00 2.86 -3.704836674e+00 -3.704836674e+00 2.88 -3.649183483e+00 -3.649183483e+00 2.90 -3.592067907e+00 -3.592067907e+00 2.92 -3.533410961e+00 -3.533410961e+00 2.94 -3.473037447e+00 -3.473037447e+00 2.96 -3.410779611e+00 -3.410779611e+00 2.98 -3.346674908e+00 -3.346674908e+00 3.00 -3.280981072e+00 -3.280981072e+00 3.02 -3.214134842e+00 -3.214134842e+00 3.04 -3.146684842e+00 -3.146684842e+00 3.06 -3.079070815e+00 -3.079070815e+00 3.08 -3.011358160e+00 -3.011358160e+00 3.10 -2.943201482e+00 -2.943201482e+00 3.12 -2.874232277e+00 -2.874232277e+00 3.14 -2.804168800e+00 -2.804168800e+00 3.16 -2.732805633e+00 -2.732805633e+00 3.18 -2.660005386e+00 -2.660005386e+00 3.20 -2.585733343e+00 -2.585733343e+00 3.22 -2.509950064e+00 -2.509950064e+00 3.24 -2.432641297e+00 -2.432641297e+00 3.26 -2.353899086e+00 -2.353899086e+00 3.28 -2.273970349e+00 -2.273970349e+00 3.30 -2.193329909e+00 -2.193329909e+00 3.32 -2.112487155e+00 -2.112487155e+00 3.34 -2.031876250e+00 -2.031876250e+00 3.36 -1.951803298e+00 -1.951803298e+00 3.38 -1.872412510e+00 -1.872412510e+00 3.40 -1.793723777e+00 -1.793723777e+00 3.42 -1.715858097e+00 -1.715858097e+00 3.44 -1.638962122e+00 -1.638962122e+00 3.46 -1.563146055e+00 -1.563146055e+00 3.48 -1.488529439e+00 -1.488529439e+00 3.50 -1.415278969e+00 -1.415278969e+00 3.52 -1.343599264e+00 -1.343599264e+00 3.54 -1.273706800e+00 -1.273706800e+00 3.56 -1.205826384e+00 -1.205826384e+00 3.58 -1.140141729e+00 -1.140141729e+00 3.60 -1.076746361e+00 -1.076746361e+00 3.62 -1.015702349e+00 -1.015702349e+00 3.64 -9.570568558e-01 -9.570568558e-01 3.66 -9.008749493e-01 -9.008749493e-01 3.68 -8.472176207e-01 -8.472176207e-01 3.70 -7.961301908e-01 -7.961301908e-01 3.72 -7.476157814e-01 -7.476157814e-01 3.74 -7.016176086e-01 -7.016176086e-01 3.76 -6.580635824e-01 -6.580635824e-01 3.78 -6.168740630e-01 -6.168740630e-01 3.80 -5.779626454e-01 -5.779626454e-01 3.82 -5.412370978e-01 -5.412370978e-01 3.84 -5.065999766e-01 -5.065999766e-01 3.86 -4.739537451e-01 -4.739537451e-01 3.88 -4.432357120e-01 -4.432357120e-01 3.90 -4.143989111e-01 -4.143989111e-01 3.92 -3.873923314e-01 -3.873923314e-01 3.94 -3.621567749e-01 -3.621567749e-01 3.96 -3.386218749e-01 -3.386218749e-01 3.98 -3.167121985e-01 -3.167121985e-01 4.00 -2.963477446e-01 -2.963477446e-01 4.02 -2.774498982e-01 -2.774498982e-01 4.04 -2.599504890e-01 -2.599504890e-01 4.06 -2.437802197e-01 -2.437802197e-01 4.08 -2.288716297e-01 -2.288716297e-01 4.10 -2.151608265e-01 -2.151608265e-01 4.12 -2.025809601e-01 -2.025809601e-01 4.14 -1.910490828e-01 -1.910490828e-01 4.16 -1.804581213e-01 -1.804581213e-01 4.18 -1.706970782e-01 -1.706970782e-01 4.20 -1.616600174e-01 -1.616600174e-01 4.22 -1.532767334e-01 -1.532767334e-01 4.24 -1.454880895e-01 -1.454880895e-01 4.26 -1.382384311e-01 -1.382384311e-01 4.28 -1.314684767e-01 -1.314684767e-01 4.30 -1.250557314e-01 -1.250557314e-01 4.32 -1.184363387e-01 -1.184363387e-01 4.34 -1.111160783e-01 -1.111160783e-01 4.36 -1.029195404e-01 -1.029195404e-01 4.38 -9.389887603e-02 -9.389887603e-02 4.40 -8.424626232e-02 -8.424626232e-02 4.42 -7.423318885e-02 -7.423318885e-02 4.44 -6.416374247e-02 -6.416374247e-02 4.46 -5.433983918e-02 -5.433983918e-02 4.48 -4.503637578e-02 -4.503637578e-02 4.50 -3.648504509e-02 -3.648504509e-02 4.52 -2.886433194e-02 -2.886433194e-02 4.54 -2.229453143e-02 -2.229453143e-02 4.56 -1.683331752e-02 -1.683331752e-02 4.58 -1.248550536e-02 -1.248550536e-02 4.60 -9.213263024e-03 -9.213263024e-03 4.62 -6.945069567e-03 -6.945069567e-03 4.64 -5.584276601e-03 -5.584276601e-03 4.66 -5.017536204e-03 -5.017536204e-03 4.68 -5.120117108e-03 -5.120117108e-03 4.70 -5.763004656e-03 -5.763004656e-03 4.72 -6.822157623e-03 -6.822157623e-03 4.74 -8.176107859e-03 -8.176107859e-03 4.76 -9.707498501e-03 -9.707498501e-03 4.78 -1.129159410e-02 -1.129159410e-02 4.80 -1.280972138e-02 -1.280972138e-02 4.82 -1.418246108e-02 -1.418246108e-02 4.84 -1.535234643e-02 -1.535234643e-02 4.86 -1.628099669e-02 -1.628099669e-02 4.88 -1.694956669e-02 -1.694956669e-02 4.90 -1.735669955e-02 -1.735669955e-02 4.92 -1.751603774e-02 -1.751603774e-02 4.94 -1.745245197e-02 -1.745245197e-02 4.96 -1.719789546e-02 -1.719789546e-02 4.98 -1.678738015e-02 -1.678738015e-02 5.00 -1.625528570e-02 -1.625528570e-02 5.02 -1.563390965e-02 -1.563390965e-02 5.04 -1.495575489e-02 -1.495575489e-02 5.06 -1.423492261e-02 -1.423492261e-02 5.08 -1.347129019e-02 -1.347129019e-02 5.10 -1.266059401e-02 -1.266059401e-02 5.12 -1.179641524e-02 -1.179641524e-02 5.14 -1.087106391e-02 -1.087106391e-02 5.16 -9.879509635e-03 -9.879509635e-03 5.18 -8.820751598e-03 -8.820751598e-03 5.20 -7.697885249e-03 -7.697885249e-03 5.22 -6.516698654e-03 -6.516698654e-03 5.24 -5.283666507e-03 -5.283666507e-03 5.26 -4.010823361e-03 -4.010823361e-03 5.28 -2.716720101e-03 -2.716720101e-03 5.30 -1.426100620e-03 -1.426100620e-03 5.32 -1.691385298e-04 -1.691385298e-04 5.34 1.019730127e-03 1.019730127e-03 5.36 2.103864793e-03 2.103864793e-03 5.38 3.047487814e-03 3.047487814e-03 5.40 3.819367092e-03 3.819367092e-03 5.42 4.395588535e-03 4.395588535e-03 5.44 4.762508773e-03 4.762508773e-03 5.46 4.919246650e-03 4.919246650e-03 5.48 4.879086733e-03 4.879086733e-03 5.50 4.669482218e-03 4.669482218e-03 5.52 4.330821019e-03 4.330821019e-03 5.54 3.904308091e-03 3.904308091e-03 5.56 3.416603797e-03 3.416603797e-03 5.58 2.895330167e-03 2.895330167e-03 5.60 2.368877723e-03 2.368877723e-03 5.62 1.863547476e-03 1.863547476e-03 5.64 1.401287748e-03 1.401287748e-03 5.66 9.987343677e-04 9.987343677e-04 5.68 6.661580820e-04 6.661580820e-04 5.70 4.076500572e-04 4.076500572e-04 5.72 2.213840264e-04 2.213840264e-04 5.74 1.003691019e-04 1.003691019e-04 5.76 3.334217925e-05 3.334217925e-05 5.78 5.550411953e-06 5.550411953e-06 5.80 9.988814657e-09 9.988814657e-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