# 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 = CrFeNi2 # 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 -4.550648812e+02 -4.550648812e+02 1.04 -4.281154192e+02 -4.281154192e+02 1.06 -4.033187240e+02 -4.033187240e+02 1.08 -3.804408255e+02 -3.804408255e+02 1.10 -3.591924851e+02 -3.591924851e+02 1.12 -3.393845164e+02 -3.393845164e+02 1.14 -3.208102294e+02 -3.208102294e+02 1.16 -3.032248893e+02 -3.032248893e+02 1.18 -2.864051820e+02 -2.864051820e+02 1.20 -2.702017281e+02 -2.702017281e+02 1.22 -2.547058736e+02 -2.547058736e+02 1.24 -2.402286944e+02 -2.402286944e+02 1.26 -2.269465881e+02 -2.269465881e+02 1.28 -2.147795333e+02 -2.147795333e+02 1.30 -2.034892580e+02 -2.034892580e+02 1.32 -1.929175438e+02 -1.929175438e+02 1.34 -1.829503204e+02 -1.829503204e+02 1.36 -1.734077489e+02 -1.734077489e+02 1.38 -1.640952942e+02 -1.640952942e+02 1.40 -1.549088353e+02 -1.549088353e+02 1.42 -1.458312036e+02 -1.458312036e+02 1.44 -1.368755919e+02 -1.368755919e+02 1.46 -1.280327018e+02 -1.280327018e+02 1.48 -1.192653103e+02 -1.192653103e+02 1.50 -1.105514209e+02 -1.105514209e+02 1.52 -1.018919516e+02 -1.018919516e+02 1.54 -9.331288243e+01 -9.331288243e+01 1.56 -8.489164497e+01 -8.489164497e+01 1.58 -7.676201880e+01 -7.676201880e+01 1.60 -6.905370154e+01 -6.905370154e+01 1.62 -6.181694551e+01 -6.181694551e+01 1.64 -5.503695691e+01 -5.503695691e+01 1.66 -4.869535281e+01 -4.869535281e+01 1.68 -4.277700191e+01 -4.277700191e+01 1.70 -3.724703062e+01 -3.724703062e+01 1.72 -3.206407529e+01 -3.206407529e+01 1.74 -2.718772187e+01 -2.718772187e+01 1.76 -2.260201703e+01 -2.260201703e+01 1.78 -1.830960355e+01 -1.830960355e+01 1.80 -1.441005549e+01 -1.441005549e+01 1.82 -1.099714521e+01 -1.099714521e+01 1.84 -8.077305663e+00 -8.077305663e+00 1.86 -5.880938861e+00 -5.880938861e+00 1.88 -4.330251177e+00 -4.330251177e+00 1.90 -3.269633444e+00 -3.269633444e+00 1.92 -2.580875920e+00 -2.580875920e+00 1.94 -2.173132576e+00 -2.173132576e+00 1.96 -1.972801491e+00 -1.972801491e+00 1.98 -1.918135569e+00 -1.918135569e+00 2.00 -1.962703136e+00 -1.962703136e+00 2.02 -2.072728133e+00 -2.072728133e+00 2.04 -2.224185755e+00 -2.224185755e+00 2.06 -2.399430473e+00 -2.399430473e+00 2.08 -2.584660107e+00 -2.584660107e+00 2.10 -2.769961151e+00 -2.769961151e+00 2.12 -2.952183289e+00 -2.952183289e+00 2.14 -3.128955049e+00 -3.128955049e+00 2.16 -3.295920214e+00 -3.295920214e+00 2.18 -3.451261555e+00 -3.451261555e+00 2.20 -3.593103951e+00 -3.593103951e+00 2.22 -3.719401184e+00 -3.719401184e+00 2.24 -3.831126603e+00 -3.831126603e+00 2.26 -3.929706614e+00 -3.929706614e+00 2.28 -4.015166116e+00 -4.015166116e+00 2.30 -4.087621579e+00 -4.087621579e+00 2.32 -4.147612008e+00 -4.147612008e+00 2.34 -4.195649341e+00 -4.195649341e+00 2.36 -4.232334387e+00 -4.232334387e+00 2.38 -4.258473989e+00 -4.258473989e+00 2.40 -4.274896478e+00 -4.274896478e+00 2.42 -4.282460568e+00 -4.282460568e+00 2.44 -4.282031805e+00 -4.282031805e+00 2.46 -4.274502826e+00 -4.274502826e+00 2.48 -4.260648336e+00 -4.260648336e+00 2.50 -4.241527499e+00 -4.241527499e+00 2.52 -4.217834380e+00 -4.217834380e+00 2.54 -4.189648533e+00 -4.189648533e+00 2.56 -4.156980173e+00 -4.156980173e+00 2.58 -4.119875658e+00 -4.119875658e+00 2.60 -4.078559646e+00 -4.078559646e+00 2.62 -4.033319684e+00 -4.033319684e+00 2.64 -3.984457877e+00 -3.984457877e+00 2.66 -3.932301633e+00 -3.932301633e+00 2.68 -3.877049904e+00 -3.877049904e+00 2.70 -3.818878721e+00 -3.818878721e+00 2.72 -3.758035973e+00 -3.758035973e+00 2.74 -3.694810321e+00 -3.694810321e+00 2.76 -3.629512183e+00 -3.629512183e+00 2.78 -3.562609392e+00 -3.562609392e+00 2.80 -3.494758864e+00 -3.494758864e+00 2.82 -3.426671567e+00 -3.426671567e+00 2.84 -3.359014032e+00 -3.359014032e+00 2.86 -3.292349869e+00 -3.292349869e+00 2.88 -3.227059009e+00 -3.227059009e+00 2.90 -3.163258594e+00 -3.163258594e+00 2.92 -3.101090004e+00 -3.101090004e+00 2.94 -3.040345939e+00 -3.040345939e+00 2.96 -2.980692430e+00 -2.980692430e+00 2.98 -2.921577886e+00 -2.921577886e+00 3.00 -2.860219872e+00 -2.860219872e+00 3.02 -2.793102728e+00 -2.793102728e+00 3.04 -2.716929698e+00 -2.716929698e+00 3.06 -2.628495412e+00 -2.628495412e+00 3.08 -2.524565551e+00 -2.524565551e+00 3.10 -2.402058708e+00 -2.402058708e+00 3.12 -2.258143076e+00 -2.258143076e+00 3.14 -2.090194421e+00 -2.090194421e+00 3.16 -1.896086809e+00 -1.896086809e+00 3.18 -1.674696811e+00 -1.674696811e+00 3.20 -1.429961464e+00 -1.429961464e+00 3.22 -1.354087887e+00 -1.354087887e+00 3.24 -1.279694399e+00 -1.279694399e+00 3.26 -1.207692706e+00 -1.207692706e+00 3.28 -1.138231418e+00 -1.138231418e+00 3.30 -1.071386805e+00 -1.071386805e+00 3.32 -1.007179712e+00 -1.007179712e+00 3.34 -9.455915675e-01 -9.455915675e-01 3.36 -8.865851530e-01 -8.865851530e-01 3.38 -8.301121399e-01 -8.301121399e-01 3.40 -7.761363723e-01 -7.761363723e-01 3.42 -7.246864358e-01 -7.246864358e-01 3.44 -6.757875549e-01 -6.757875549e-01 3.46 -6.294458201e-01 -6.294458201e-01 3.48 -5.856491088e-01 -5.856491088e-01 3.50 -5.443691425e-01 -5.443691425e-01 3.52 -5.055642490e-01 -5.055642490e-01 3.54 -4.691828036e-01 -4.691828036e-01 3.56 -4.351661077e-01 -4.351661077e-01 3.58 -4.034303203e-01 -4.034303203e-01 3.60 -3.738538907e-01 -3.738538907e-01 3.62 -3.463106764e-01 -3.463106764e-01 3.64 -3.206778537e-01 -3.206778537e-01 3.66 -2.968548135e-01 -2.968548135e-01 3.68 -2.747498618e-01 -2.747498618e-01 3.70 -2.542727004e-01 -2.542727004e-01 3.72 -2.353345712e-01 -2.353345712e-01 3.74 -2.178486987e-01 -2.178486987e-01 3.76 -2.017302390e-01 -2.017302390e-01 3.78 -1.868965942e-01 -1.868965942e-01 3.80 -1.732671873e-01 -1.732671873e-01 3.82 -1.607637044e-01 -1.607637044e-01 3.84 -1.493099479e-01 -1.493099479e-01 3.86 -1.388323079e-01 -1.388323079e-01 3.88 -1.292628453e-01 -1.292628453e-01 3.90 -1.205367440e-01 -1.205367440e-01 3.92 -1.125904436e-01 -1.125904436e-01 3.94 -1.053642835e-01 -1.053642835e-01 3.96 -9.880484819e-02 -9.880484819e-02 3.98 -9.286042904e-02 -9.286042904e-02 4.00 -8.748039585e-02 -8.748039585e-02 4.02 -8.261523508e-02 -8.261523508e-02 4.04 -7.821643953e-02 -7.821643953e-02 4.06 -7.423647772e-02 -7.423647772e-02 4.08 -7.062870642e-02 -7.062870642e-02 4.10 -6.734739221e-02 -6.734739221e-02 4.12 -6.434741922e-02 -6.434741922e-02 4.14 -6.158029091e-02 -6.158029091e-02 4.16 -5.899133705e-02 -5.899133705e-02 4.18 -5.652591087e-02 -5.652591087e-02 4.20 -5.413449379e-02 -5.413449379e-02 4.22 -5.179357423e-02 -5.179357423e-02 4.24 -4.948857027e-02 -4.948857027e-02 4.26 -4.720528215e-02 -4.720528215e-02 4.28 -4.492984529e-02 -4.492984529e-02 4.30 -4.264870858e-02 -4.264870858e-02 4.32 -4.034879625e-02 -4.034879625e-02 4.34 -3.801756313e-02 -3.801756313e-02 4.36 -3.564318075e-02 -3.564318075e-02 4.38 -3.321486669e-02 -3.321486669e-02 4.40 -3.072323684e-02 -3.072323684e-02 4.42 -2.816083228e-02 -2.816083228e-02 4.44 -2.552284439e-02 -2.552284439e-02 4.46 -2.280781210e-02 -2.280781210e-02 4.48 -2.001873560e-02 -2.001873560e-02 4.50 -1.716401615e-02 -1.716401615e-02 4.52 -1.425882840e-02 -1.425882840e-02 4.54 -1.132733746e-02 -1.132733746e-02 4.56 -8.402805489e-03 -8.402805489e-03 4.58 -5.526850833e-03 -5.526850833e-03 4.60 -2.748663415e-03 -2.748663415e-03 4.62 -1.232054368e-04 -1.232054368e-04 4.64 2.291813599e-03 2.291813599e-03 4.66 4.440166210e-03 4.440166210e-03 4.68 6.272162891e-03 6.272162891e-03 4.70 7.749791817e-03 7.749791817e-03 4.72 8.851280254e-03 8.851280254e-03 4.74 9.573970345e-03 9.573970345e-03 4.76 9.935251949e-03 9.935251949e-03 4.78 9.975581566e-03 9.975581566e-03 4.80 9.749265741e-03 9.749265741e-03 4.82 9.306234045e-03 9.306234045e-03 4.84 8.698444227e-03 8.698444227e-03 4.86 7.977399638e-03 7.977399638e-03 4.88 7.190054874e-03 7.190054874e-03 4.90 6.376473245e-03 6.376473245e-03 4.92 5.568369784e-03 5.568369784e-03 4.94 4.788926679e-03 4.788926679e-03 4.96 4.053304037e-03 4.053304037e-03 4.98 3.369798813e-03 3.369798813e-03 5.00 2.741214978e-03 2.741214978e-03 5.02 2.166298451e-03 2.166298451e-03 5.04 1.642142432e-03 1.642142432e-03 5.06 1.173692343e-03 1.173692343e-03 5.08 7.706032756e-04 7.706032756e-04 5.10 4.416860708e-04 4.416860708e-04 5.12 1.945593873e-04 1.945593873e-04 5.14 3.524658749e-05 3.524658749e-05 5.16 -3.211325013e-05 -3.211325013e-05 5.18 -5.792608537e-06 -5.792608537e-06 5.20 1.132078140e-04 1.132078140e-04 5.22 3.205163994e-04 3.205163994e-04 5.24 6.072626854e-04 6.072626854e-04 5.26 9.607025620e-04 9.607025620e-04 5.28 1.364532937e-03 1.364532937e-03 5.30 1.799146130e-03 1.799146130e-03 5.32 2.242289694e-03 2.242289694e-03 5.34 2.669958794e-03 2.669958794e-03 5.36 3.057808447e-03 3.057808447e-03 5.38 3.382750215e-03 3.382750215e-03 5.40 3.624866514e-03 3.624866514e-03 5.42 3.769241694e-03 3.769241694e-03 5.44 3.807555568e-03 3.807555568e-03 5.46 3.739271637e-03 3.739271637e-03 5.48 3.572031722e-03 3.572031722e-03 5.50 3.320879084e-03 3.320879084e-03 5.52 3.010052069e-03 3.010052069e-03 5.54 2.663195702e-03 2.663195702e-03 5.56 2.295012667e-03 2.295012667e-03 5.58 1.920467509e-03 1.920467509e-03 5.60 1.554900352e-03 1.554900352e-03 5.62 1.212452985e-03 1.212452985e-03 5.64 9.048257784e-04 9.048257784e-04 5.66 6.405961308e-04 6.405961308e-04 5.68 4.246681178e-04 4.246681178e-04 5.70 2.583212617e-04 2.583212617e-04 5.72 1.393889113e-04 1.393889113e-04 5.74 6.269412232e-05 6.269412232e-05 5.76 2.055759679e-05 2.055759679e-05 5.78 3.324366588e-06 3.324366588e-06 5.80 4.659030173e-09 4.685344829e-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