# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Al # implementation = 2025--Sharifi-H--Co-Ti-Al--LAMMPS--ipr1 # composition = AlCoTi2 # 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 1.718192164e+02 1.718192164e+02 1.00 1.664721458e+02 1.664721458e+02 1.02 1.620582975e+02 1.620582975e+02 1.04 1.583831001e+02 1.583831001e+02 1.06 1.550975300e+02 1.550975300e+02 1.08 1.519511052e+02 1.519511052e+02 1.10 1.487707179e+02 1.487707179e+02 1.12 1.454433267e+02 1.454433267e+02 1.14 1.419019160e+02 1.419019160e+02 1.16 1.381141531e+02 1.381141531e+02 1.18 1.340732945e+02 1.340732945e+02 1.20 1.297909385e+02 1.297909385e+02 1.22 1.252912975e+02 1.252912975e+02 1.24 1.206067203e+02 1.206067203e+02 1.26 1.157742310e+02 1.157742310e+02 1.28 1.108328970e+02 1.108328970e+02 1.30 1.058218656e+02 1.058218656e+02 1.32 1.007789383e+02 1.007789383e+02 1.34 9.573957441e+01 9.573957441e+01 1.36 9.073623146e+01 9.073623146e+01 1.38 8.579797230e+01 8.579797230e+01 1.40 8.095027489e+01 8.095027489e+01 1.42 7.621499682e+01 7.621499682e+01 1.44 7.161045503e+01 7.161045503e+01 1.46 6.715158630e+01 6.715158630e+01 1.48 6.285016544e+01 6.285016544e+01 1.50 5.871506114e+01 5.871506114e+01 1.52 5.475251056e+01 5.475251056e+01 1.54 5.096640215e+01 5.096640215e+01 1.56 4.735855683e+01 4.735855683e+01 1.58 4.392900061e+01 4.392900061e+01 1.60 4.067622440e+01 4.067622440e+01 1.62 3.759742692e+01 3.759742692e+01 1.64 3.468873895e+01 3.468873895e+01 1.66 3.194542782e+01 3.194542782e+01 1.68 2.936208153e+01 2.936208153e+01 1.70 2.693277293e+01 2.693277293e+01 1.72 2.465120446e+01 2.465120446e+01 1.74 2.251083440e+01 2.251083440e+01 1.76 2.050498584e+01 2.050498584e+01 1.78 1.862693962e+01 1.862693962e+01 1.80 1.687001255e+01 1.687001255e+01 1.82 1.522762269e+01 1.522762269e+01 1.84 1.369334215e+01 1.369334215e+01 1.86 1.226093899e+01 1.226093899e+01 1.88 1.092441020e+01 1.092441020e+01 1.90 9.678006433e+00 9.678006433e+00 1.92 8.516249556e+00 8.516249556e+00 1.94 7.433944133e+00 7.433944133e+00 1.96 6.426183679e+00 6.426183679e+00 1.98 5.488352476e+00 5.488352476e+00 2.00 4.616123500e+00 4.616123500e+00 2.02 3.805445736e+00 3.805445736e+00 2.04 3.052517690e+00 3.052517690e+00 2.06 2.353775183e+00 2.353775183e+00 2.08 1.705874311e+00 1.705874311e+00 2.10 1.105692787e+00 1.105692787e+00 2.12 5.503012628e-01 5.503012628e-01 2.14 3.694002459e-02 3.694002459e-02 2.16 -4.369907568e-01 -4.369907568e-01 2.18 -8.739401008e-01 -8.739401008e-01 2.20 -1.276214800e+00 -1.276214800e+00 2.22 -1.645987502e+00 -1.645987502e+00 2.24 -1.985304319e+00 -1.985304319e+00 2.26 -2.296092021e+00 -2.296092021e+00 2.28 -2.580164814e+00 -2.580164814e+00 2.30 -2.839230717e+00 -2.839230717e+00 2.32 -3.074897608e+00 -3.074897608e+00 2.34 -3.288678898e+00 -3.288678898e+00 2.36 -3.481998898e+00 -3.481998898e+00 2.38 -3.656197885e+00 -3.656197885e+00 2.40 -3.812536867e+00 -3.812536867e+00 2.42 -3.952202094e+00 -3.952202094e+00 2.44 -4.076309308e+00 -4.076309308e+00 2.46 -4.185907743e+00 -4.185907743e+00 2.48 -4.281983925e+00 -4.281983925e+00 2.50 -4.365490582e+00 -4.365490582e+00 2.52 -4.437454872e+00 -4.437454872e+00 2.54 -4.498868039e+00 -4.498868039e+00 2.56 -4.550666533e+00 -4.550666533e+00 2.58 -4.593728476e+00 -4.593728476e+00 2.60 -4.628853219e+00 -4.628853219e+00 2.62 -4.656767447e+00 -4.656767447e+00 2.64 -4.678131590e+00 -4.678131590e+00 2.66 -4.693545694e+00 -4.693545694e+00 2.68 -4.703554784e+00 -4.703554784e+00 2.70 -4.708648059e+00 -4.708648059e+00 2.72 -4.709254421e+00 -4.709254421e+00 2.74 -4.705761669e+00 -4.705761669e+00 2.76 -4.698522971e+00 -4.698522971e+00 2.78 -4.687860004e+00 -4.687860004e+00 2.80 -4.674065826e+00 -4.674065826e+00 2.82 -4.657407478e+00 -4.657407478e+00 2.84 -4.638128346e+00 -4.638128346e+00 2.86 -4.616450313e+00 -4.616450313e+00 2.88 -4.592575700e+00 -4.592575700e+00 2.90 -4.566689047e+00 -4.566689047e+00 2.92 -4.538958719e+00 -4.538958719e+00 2.94 -4.509538386e+00 -4.509538386e+00 2.96 -4.478568363e+00 -4.478568363e+00 2.98 -4.446176842e+00 -4.446176842e+00 3.00 -4.412481009e+00 -4.412481009e+00 3.02 -4.377588071e+00 -4.377588071e+00 3.04 -4.341596183e+00 -4.341596183e+00 3.06 -4.304595294e+00 -4.304595294e+00 3.08 -4.266667909e+00 -4.266667909e+00 3.10 -4.227889784e+00 -4.227889784e+00 3.12 -4.188330550e+00 -4.188330550e+00 3.14 -4.148054282e+00 -4.148054282e+00 3.16 -4.107120005e+00 -4.107120005e+00 3.18 -4.065582159e+00 -4.065582159e+00 3.20 -4.023491014e+00 -4.023491014e+00 3.22 -3.980893045e+00 -3.980893045e+00 3.24 -3.937831265e+00 -3.937831265e+00 3.26 -3.894345534e+00 -3.894345534e+00 3.28 -3.850472826e+00 -3.850472826e+00 3.30 -3.806247477e+00 -3.806247477e+00 3.32 -3.761701408e+00 -3.761701408e+00 3.34 -3.716864333e+00 -3.716864333e+00 3.36 -3.671763955e+00 -3.671763955e+00 3.38 -3.626426154e+00 -3.626426154e+00 3.40 -3.580875181e+00 -3.580875181e+00 3.42 -3.535133846e+00 -3.535133846e+00 3.44 -3.489223726e+00 -3.489223726e+00 3.46 -3.443165370e+00 -3.443165370e+00 3.48 -3.396978526e+00 -3.396978526e+00 3.50 -3.350682372e+00 -3.350682372e+00 3.52 -3.304295756e+00 -3.304295756e+00 3.54 -3.257837436e+00 -3.257837436e+00 3.56 -3.211326328e+00 -3.211326328e+00 3.58 -3.164781736e+00 -3.164781736e+00 3.60 -3.118223565e+00 -3.118223565e+00 3.62 -3.071672517e+00 -3.071672517e+00 3.64 -3.025150234e+00 -3.025150234e+00 3.66 -2.978679396e+00 -2.978679396e+00 3.68 -2.932283741e+00 -2.932283741e+00 3.70 -2.885987999e+00 -2.885987999e+00 3.72 -2.839817725e+00 -2.839817725e+00 3.74 -2.793799006e+00 -2.793799006e+00 3.76 -2.747958043e+00 -2.747958043e+00 3.78 -2.702320609e+00 -2.702320609e+00 3.80 -2.656911385e+00 -2.656911385e+00 3.82 -2.611753218e+00 -2.611753218e+00 3.84 -2.566866318e+00 -2.566866318e+00 3.86 -2.522267471e+00 -2.522267471e+00 3.88 -2.477969304e+00 -2.477969304e+00 3.90 -2.433979699e+00 -2.433979699e+00 3.92 -2.390301376e+00 -2.390301376e+00 3.94 -2.346931735e+00 -2.346931735e+00 3.96 -2.303862947e+00 -2.303862947e+00 3.98 -2.261082321e+00 -2.261082321e+00 4.00 -2.218572924e+00 -2.218572924e+00 4.02 -2.176314397e+00 -2.176314397e+00 4.04 -2.134283921e+00 -2.134283921e+00 4.06 -2.092457251e+00 -2.092457251e+00 4.08 -2.050809749e+00 -2.050809749e+00 4.10 -2.009317355e+00 -2.009317355e+00 4.12 -1.967957428e+00 -1.967957428e+00 4.14 -1.926709431e+00 -1.926709431e+00 4.16 -1.885555446e+00 -1.885555446e+00 4.18 -1.844480509e+00 -1.844480509e+00 4.20 -1.803472789e+00 -1.803472789e+00 4.22 -1.762523647e+00 -1.762523647e+00 4.24 -1.721627599e+00 -1.721627599e+00 4.26 -1.679915320e+00 -1.679915320e+00 4.28 -1.618909394e+00 -1.618909394e+00 4.30 -1.480534582e+00 -1.480534582e+00 4.32 -1.224480902e+00 -1.224480902e+00 4.34 -1.112585366e+00 -1.112585366e+00 4.36 -1.069871836e+00 -1.069871836e+00 4.38 -1.027796461e+00 -1.027796461e+00 4.40 -9.864259694e-01 -9.864259694e-01 4.42 -9.458267665e-01 -9.458267665e-01 4.44 -9.060639174e-01 -9.060639174e-01 4.46 -8.672001121e-01 -8.672001121e-01 4.48 -8.292946331e-01 -8.292946331e-01 4.50 -7.924023517e-01 -7.924023517e-01 4.52 -7.565727822e-01 -7.565727822e-01 4.54 -7.218492240e-01 -7.218492240e-01 4.56 -6.882680191e-01 -6.882680191e-01 4.58 -6.558579489e-01 -6.558579489e-01 4.60 -6.246397933e-01 -6.246397933e-01 4.62 -5.946260629e-01 -5.946260629e-01 4.64 -5.658209154e-01 -5.658209154e-01 4.66 -5.382202540e-01 -5.382202540e-01 4.68 -5.118120046e-01 -5.118120046e-01 4.70 -4.865765572e-01 -4.865765572e-01 4.72 -4.624873543e-01 -4.624873543e-01 4.74 -4.395116039e-01 -4.395116039e-01 4.76 -4.176110899e-01 -4.176110899e-01 4.78 -3.967430529e-01 -3.967430529e-01 4.80 -3.768611122e-01 -3.768611122e-01 4.82 -3.579161999e-01 -3.579161999e-01 4.84 -3.398574815e-01 -3.398574815e-01 4.86 -3.226332379e-01 -3.226332379e-01 4.88 -3.061916889e-01 -3.061916889e-01 4.90 -2.904817400e-01 -2.904817400e-01 4.92 -2.749464294e-01 -2.749464294e-01 4.94 -2.534859088e-01 -2.534859088e-01 4.96 -2.107489404e-01 -2.107489404e-01 4.98 -1.215184952e-01 -1.215184952e-01 5.00 -5.033731966e-22 -5.028954641e-22 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 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 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