# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Cr # implementation = 2025--Sharifi-H--Cu-Ti-Cr--LAMMPS--ipr1 # composition = CrCuTi2 # 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 2025-07-01 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 2.562133734e+02 2.562133734e+02 1.00 2.516743861e+02 2.516743861e+02 1.02 2.468223719e+02 2.468223719e+02 1.04 2.425687519e+02 2.425687519e+02 1.06 2.384880396e+02 2.384880396e+02 1.08 2.341232090e+02 2.341232090e+02 1.10 2.292065261e+02 2.292065261e+02 1.12 2.236071464e+02 2.236071464e+02 1.14 2.172905103e+02 2.172905103e+02 1.16 2.102874180e+02 2.102874180e+02 1.18 2.026707642e+02 2.026707642e+02 1.20 1.945382469e+02 1.945382469e+02 1.22 1.859997402e+02 1.859997402e+02 1.24 1.771682823e+02 1.771682823e+02 1.26 1.681538329e+02 1.681538329e+02 1.28 1.590591423e+02 1.590591423e+02 1.30 1.499771947e+02 1.499771947e+02 1.32 1.409898291e+02 1.409898291e+02 1.34 1.321672368e+02 1.321672368e+02 1.36 1.235680547e+02 1.235680547e+02 1.38 1.152398782e+02 1.152398782e+02 1.40 1.072200375e+02 1.072200375e+02 1.42 9.953653378e+01 9.953653378e+01 1.44 9.220905454e+01 9.220905454e+01 1.46 8.525000671e+01 8.525000671e+01 1.48 7.866552878e+01 7.866552878e+01 1.50 7.245645257e+01 7.245645257e+01 1.52 6.661919693e+01 6.661919693e+01 1.54 6.114658336e+01 6.114658336e+01 1.56 5.602856801e+01 5.602856801e+01 1.58 5.125288740e+01 5.125288740e+01 1.60 4.680562203e+01 4.680562203e+01 1.62 4.267168349e+01 4.267168349e+01 1.64 3.883522930e+01 3.883522930e+01 1.66 3.528001099e+01 3.528001099e+01 1.68 3.198966222e+01 3.198966222e+01 1.70 2.894793375e+01 2.894793375e+01 1.72 2.613888139e+01 2.613888139e+01 1.74 2.354701322e+01 2.354701322e+01 1.76 2.115740157e+01 2.115740157e+01 1.78 1.895576480e+01 1.895576480e+01 1.80 1.692852451e+01 1.692852451e+01 1.82 1.506283901e+01 1.506283901e+01 1.84 1.334663630e+01 1.334663630e+01 1.86 1.176861222e+01 1.176861222e+01 1.88 1.031820381e+01 1.031820381e+01 1.90 8.985573747e+00 8.985573747e+00 1.92 7.761588603e+00 7.761588603e+00 1.94 6.637791847e+00 6.637791847e+00 1.96 5.606373237e+00 5.606373237e+00 1.98 4.660135452e+00 4.660135452e+00 2.00 3.792456164e+00 3.792456164e+00 2.02 2.997244649e+00 2.997244649e+00 2.04 2.268897606e+00 2.268897606e+00 2.06 1.602253306e+00 1.602253306e+00 2.08 9.925577963e-01 9.925577963e-01 2.10 4.354945194e-01 4.354945194e-01 2.12 -7.289789970e-02 -7.289789970e-02 2.14 -5.362907121e-01 -5.362907121e-01 2.16 -9.580864066e-01 -9.580864066e-01 2.18 -1.341439119e+00 -1.341439119e+00 2.20 -1.689273696e+00 -1.689273696e+00 2.22 -2.004300189e+00 -2.004300189e+00 2.24 -2.289029127e+00 -2.289029127e+00 2.26 -2.545786052e+00 -2.545786052e+00 2.28 -2.776724968e+00 -2.776724968e+00 2.30 -2.983840819e+00 -2.983840819e+00 2.32 -3.168981072e+00 -3.168981072e+00 2.34 -3.333856443e+00 -3.333856443e+00 2.36 -3.480050849e+00 -3.480050849e+00 2.38 -3.609030645e+00 -3.609030645e+00 2.40 -3.722153178e+00 -3.722153178e+00 2.42 -3.820674728e+00 -3.820674728e+00 2.44 -3.905757872e+00 -3.905757872e+00 2.46 -3.978478302e+00 -3.978478302e+00 2.48 -4.039831162e+00 -4.039831162e+00 2.50 -4.090736913e+00 -4.090736913e+00 2.52 -4.132046770e+00 -4.132046770e+00 2.54 -4.164546825e+00 -4.164546825e+00 2.56 -4.188961277e+00 -4.188961277e+00 2.58 -4.205962715e+00 -4.205962715e+00 2.60 -4.216173218e+00 -4.216173218e+00 2.62 -4.220167664e+00 -4.220167664e+00 2.64 -4.218477165e+00 -4.218477165e+00 2.66 -4.211592256e+00 -4.211592256e+00 2.68 -4.199965882e+00 -4.199965882e+00 2.70 -4.184016188e+00 -4.184016188e+00 2.72 -4.164129121e+00 -4.164129121e+00 2.74 -4.140660855e+00 -4.140660855e+00 2.76 -4.113940041e+00 -4.113940041e+00 2.78 -4.084269879e+00 -4.084269879e+00 2.80 -4.051930021e+00 -4.051930021e+00 2.82 -4.017178301e+00 -4.017178301e+00 2.84 -3.980252312e+00 -3.980252312e+00 2.86 -3.941370843e+00 -3.941370843e+00 2.88 -3.900735191e+00 -3.900735191e+00 2.90 -3.858530374e+00 -3.858530374e+00 2.92 -3.814926259e+00 -3.814926259e+00 2.94 -3.770078625e+00 -3.770078625e+00 2.96 -3.724130170e+00 -3.724130170e+00 2.98 -3.677211453e+00 -3.677211453e+00 3.00 -3.629441804e+00 -3.629441804e+00 3.02 -3.580968515e+00 -3.580968515e+00 3.04 -3.532358364e+00 -3.532358364e+00 3.06 -3.483849237e+00 -3.483849237e+00 3.08 -3.433641011e+00 -3.433641011e+00 3.10 -3.383014902e+00 -3.383014902e+00 3.12 -3.332062939e+00 -3.332062939e+00 3.14 -3.280846361e+00 -3.280846361e+00 3.16 -3.229420452e+00 -3.229420452e+00 3.18 -3.177835009e+00 -3.177835009e+00 3.20 -3.126134766e+00 -3.126134766e+00 3.22 -3.074359808e+00 -3.074359808e+00 3.24 -3.022545952e+00 -3.022545952e+00 3.26 -2.970725117e+00 -2.970725117e+00 3.28 -2.918925674e+00 -2.918925674e+00 3.30 -2.867172792e+00 -2.867172792e+00 3.32 -2.815488775e+00 -2.815488775e+00 3.34 -2.763893407e+00 -2.763893407e+00 3.36 -2.712404302e+00 -2.712404302e+00 3.38 -2.661037273e+00 -2.661037273e+00 3.40 -2.609806721e+00 -2.609806721e+00 3.42 -2.558726055e+00 -2.558726055e+00 3.44 -2.507808150e+00 -2.507808150e+00 3.46 -2.457065842e+00 -2.457065842e+00 3.48 -2.406512465e+00 -2.406512465e+00 3.50 -2.356162430e+00 -2.356162430e+00 3.52 -2.306031840e+00 -2.306031840e+00 3.54 -2.256139140e+00 -2.256139140e+00 3.56 -2.206505774e+00 -2.206505774e+00 3.58 -2.157156848e+00 -2.157156848e+00 3.60 -2.108121760e+00 -2.108121760e+00 3.62 -2.059434770e+00 -2.059434770e+00 3.64 -2.011135452e+00 -2.011135452e+00 3.66 -1.963269003e+00 -1.963269003e+00 3.68 -1.915886320e+00 -1.915886320e+00 3.70 -1.869043809e+00 -1.869043809e+00 3.72 -1.822802847e+00 -1.822802847e+00 3.74 -1.777228867e+00 -1.777228867e+00 3.76 -1.732390017e+00 -1.732390017e+00 3.78 -1.688355411e+00 -1.688355411e+00 3.80 -1.645192990e+00 -1.645192990e+00 3.82 -1.602967101e+00 -1.602967101e+00 3.84 -1.561735898e+00 -1.561735898e+00 3.86 -1.521548753e+00 -1.521548753e+00 3.88 -1.482443871e+00 -1.482443871e+00 3.90 -1.444446312e+00 -1.444446312e+00 3.92 -1.407566624e+00 -1.407566624e+00 3.94 -1.371800221e+00 -1.371800221e+00 3.96 -1.337127614e+00 -1.337127614e+00 3.98 -1.303515483e+00 -1.303515483e+00 4.00 -1.270918534e+00 -1.270918534e+00 4.02 -1.239281993e+00 -1.239281993e+00 4.04 -1.208544529e+00 -1.208544529e+00 4.06 -1.178641370e+00 -1.178641370e+00 4.08 -1.149507380e+00 -1.149507380e+00 4.10 -1.121079866e+00 -1.121079866e+00 4.12 -1.093300948e+00 -1.093300948e+00 4.14 -1.066119351e+00 -1.066119351e+00 4.16 -1.039491583e+00 -1.039491583e+00 4.18 -1.013382491e+00 -1.013382491e+00 4.20 -9.877652419e-01 -9.877652419e-01 4.22 -9.626208527e-01 -9.626208527e-01 4.24 -9.379373719e-01 -9.379373719e-01 4.26 -9.126696025e-01 -9.126696025e-01 4.28 -8.649488727e-01 -8.649488727e-01 4.30 -7.272242300e-01 -7.272242300e-01 4.32 -5.047917399e-01 -5.047917399e-01 4.34 -4.617153347e-01 -4.617153347e-01 4.36 -4.512486397e-01 -4.512486397e-01 4.38 -4.411781316e-01 -4.411781316e-01 4.40 -4.314563182e-01 -4.314563182e-01 4.42 -4.220423846e-01 -4.220423846e-01 4.44 -4.129018067e-01 -4.129018067e-01 4.46 -4.040058324e-01 -4.040058324e-01 4.48 -3.953308711e-01 -3.953308711e-01 4.50 -3.868578312e-01 -3.868578312e-01 4.52 -3.785714442e-01 -3.785714442e-01 4.54 -3.704596110e-01 -3.704596110e-01 4.56 -3.625127952e-01 -3.625127952e-01 4.58 -3.547234816e-01 -3.547234816e-01 4.60 -3.470857120e-01 -3.470857120e-01 4.62 -3.395946980e-01 -3.395946980e-01 4.64 -3.322465103e-01 -3.322465103e-01 4.66 -3.250378374e-01 -3.250378374e-01 4.68 -3.179658020e-01 -3.179658020e-01 4.70 -3.110278284e-01 -3.110278284e-01 4.72 -3.042215475e-01 -3.042215475e-01 4.74 -2.975447316e-01 -2.975447316e-01 4.76 -2.909952512e-01 -2.909952512e-01 4.78 -2.845710472e-01 -2.845710472e-01 4.80 -2.782701124e-01 -2.782701124e-01 4.82 -2.720904814e-01 -2.720904814e-01 4.84 -2.660302233e-01 -2.660302233e-01 4.86 -2.600874381e-01 -2.600874381e-01 4.88 -2.542602535e-01 -2.542602535e-01 4.90 -2.485468242e-01 -2.485468242e-01 4.92 -2.424195646e-01 -2.424195646e-01 4.94 -2.292380298e-01 -2.292380298e-01 4.96 -1.916243740e-01 -1.916243740e-01 4.98 -1.060509549e-01 -1.060509549e-01 5.00 -8.926688776e-23 -8.918611706e-23 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 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