# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Mn # implementation = 2025--Sharifi-H--Cu-Ti-Mn--LAMMPS--ipr1 # composition = CuMnTi2 # 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 8.034025486e+02 8.034025486e+02 1.00 7.509327078e+02 7.509327078e+02 1.02 7.006949080e+02 7.006949080e+02 1.04 6.526398451e+02 6.526398451e+02 1.06 6.067665251e+02 6.067665251e+02 1.08 5.630939578e+02 5.630939578e+02 1.10 5.216434467e+02 5.216434467e+02 1.12 4.824279074e+02 4.824279074e+02 1.14 4.454460840e+02 4.454460840e+02 1.16 4.106801153e+02 4.106801153e+02 1.18 3.780952997e+02 3.780952997e+02 1.20 3.476412420e+02 3.476412420e+02 1.22 3.192538048e+02 3.192538048e+02 1.24 2.928574418e+02 2.928574418e+02 1.26 2.683676489e+02 2.683676489e+02 1.28 2.456933454e+02 2.456933454e+02 1.30 2.247390375e+02 2.247390375e+02 1.32 2.054067578e+02 2.054067578e+02 1.34 1.875977891e+02 1.875977891e+02 1.36 1.712141088e+02 1.712141088e+02 1.38 1.561595648e+02 1.561595648e+02 1.40 1.423408054e+02 1.423408054e+02 1.42 1.296679883e+02 1.296679883e+02 1.44 1.180552973e+02 1.180552973e+02 1.46 1.074212935e+02 1.074212935e+02 1.48 9.768912800e+01 9.768912800e+01 1.50 8.878663927e+01 8.878663927e+01 1.52 8.064635941e+01 8.064635941e+01 1.54 7.320544626e+01 7.320544626e+01 1.56 6.640555959e+01 6.640555959e+01 1.58 6.019269496e+01 6.019269496e+01 1.60 5.451698269e+01 5.451698269e+01 1.62 4.933247590e+01 4.933247590e+01 1.64 4.459692775e+01 4.459692775e+01 1.66 4.027155822e+01 4.027155822e+01 1.68 3.632082101e+01 3.632082101e+01 1.70 3.271217427e+01 3.271217427e+01 1.72 2.941585804e+01 2.941585804e+01 1.74 2.640468106e+01 2.640468106e+01 1.76 2.365381770e+01 2.365381770e+01 1.78 2.114061649e+01 2.114061649e+01 1.80 1.884442061e+01 1.884442061e+01 1.82 1.674640130e+01 1.674640130e+01 1.84 1.482941879e+01 1.482941879e+01 1.86 1.307787246e+01 1.307787246e+01 1.88 1.147754894e+01 1.147754894e+01 1.90 1.001550064e+01 1.001550064e+01 1.92 8.679935061e+00 8.679935061e+00 1.94 7.460113436e+00 7.460113436e+00 1.96 6.346257944e+00 6.346257944e+00 1.98 5.329460448e+00 5.329460448e+00 2.00 4.401580792e+00 4.401580792e+00 2.02 3.555168380e+00 3.555168380e+00 2.04 2.783400043e+00 2.783400043e+00 2.06 2.080026079e+00 2.080026079e+00 2.08 1.439323429e+00 1.439323429e+00 2.10 8.560605039e-01 8.560605039e-01 2.12 3.254489870e-01 3.254489870e-01 2.14 -1.568988236e-01 -1.568988236e-01 2.16 -5.950035292e-01 -5.950035292e-01 2.18 -9.925493025e-01 -9.925493025e-01 2.20 -1.352912020e+00 -1.352912020e+00 2.22 -1.679185048e+00 -1.679185048e+00 2.24 -1.974202887e+00 -1.974202887e+00 2.26 -2.240562851e+00 -2.240562851e+00 2.28 -2.480644941e+00 -2.480644941e+00 2.30 -2.696630070e+00 -2.696630070e+00 2.32 -2.890516768e+00 -2.890516768e+00 2.34 -3.064136502e+00 -3.064136502e+00 2.36 -3.219167710e+00 -3.219167710e+00 2.38 -3.357148680e+00 -3.357148680e+00 2.40 -3.479489339e+00 -3.479489339e+00 2.42 -3.587482068e+00 -3.587482068e+00 2.44 -3.682311620e+00 -3.682311620e+00 2.46 -3.765055784e+00 -3.765055784e+00 2.48 -3.836667293e+00 -3.836667293e+00 2.50 -3.898014660e+00 -3.898014660e+00 2.52 -3.949899998e+00 -3.949899998e+00 2.54 -3.993065146e+00 -3.993065146e+00 2.56 -4.028212242e+00 -4.028212242e+00 2.58 -4.056002537e+00 -4.056002537e+00 2.60 -4.077044637e+00 -4.077044637e+00 2.62 -4.091898328e+00 -4.091898328e+00 2.64 -4.101078574e+00 -4.101078574e+00 2.66 -4.105059192e+00 -4.105059192e+00 2.68 -4.104276227e+00 -4.104276227e+00 2.70 -4.099131048e+00 -4.099131048e+00 2.72 -4.089993198e+00 -4.089993198e+00 2.74 -4.077203002e+00 -4.077203002e+00 2.76 -4.061073962e+00 -4.061073962e+00 2.78 -4.041894959e+00 -4.041894959e+00 2.80 -4.019932259e+00 -4.019932259e+00 2.82 -3.995431356e+00 -3.995431356e+00 2.84 -3.968618657e+00 -3.968618657e+00 2.86 -3.939703017e+00 -3.939703017e+00 2.88 -3.908877159e+00 -3.908877159e+00 2.90 -3.876318955e+00 -3.876318955e+00 2.92 -3.842192622e+00 -3.842192622e+00 2.94 -3.806649807e+00 -3.806649807e+00 2.96 -3.769830591e+00 -3.769830591e+00 2.98 -3.731864413e+00 -3.731864413e+00 3.00 -3.692870918e+00 -3.692870918e+00 3.02 -3.653136255e+00 -3.653136255e+00 3.04 -3.614899740e+00 -3.614899740e+00 3.06 -3.578915595e+00 -3.578915595e+00 3.08 -3.536695094e+00 -3.536695094e+00 3.10 -3.493820321e+00 -3.493820321e+00 3.12 -3.450477072e+00 -3.450477072e+00 3.14 -3.406734872e+00 -3.406734872e+00 3.16 -3.362658183e+00 -3.362658183e+00 3.18 -3.318306795e+00 -3.318306795e+00 3.20 -3.273736186e+00 -3.273736186e+00 3.22 -3.228997853e+00 -3.228997853e+00 3.24 -3.184139613e+00 -3.184139613e+00 3.26 -3.139205882e+00 -3.139205882e+00 3.28 -3.094237924e+00 -3.094237924e+00 3.30 -3.049274090e+00 -3.049274090e+00 3.32 -3.004350030e+00 -3.004350030e+00 3.34 -2.959498897e+00 -2.959498897e+00 3.36 -2.914751533e+00 -2.914751533e+00 3.38 -2.870136653e+00 -2.870136653e+00 3.40 -2.825681022e+00 -2.825681022e+00 3.42 -2.781409631e+00 -2.781409631e+00 3.44 -2.737345868e+00 -2.737345868e+00 3.46 -2.693511697e+00 -2.693511697e+00 3.48 -2.649927834e+00 -2.649927834e+00 3.50 -2.606613930e+00 -2.606613930e+00 3.52 -2.563588748e+00 -2.563588748e+00 3.54 -2.520870340e+00 -2.520870340e+00 3.56 -2.478476223e+00 -2.478476223e+00 3.58 -2.436423544e+00 -2.436423544e+00 3.60 -2.394729235e+00 -2.394729235e+00 3.62 -2.353410148e+00 -2.353410148e+00 3.64 -2.312483175e+00 -2.312483175e+00 3.66 -2.271965330e+00 -2.271965330e+00 3.68 -2.231873800e+00 -2.231873800e+00 3.70 -2.192225954e+00 -2.192225954e+00 3.72 -2.153039292e+00 -2.153039292e+00 3.74 -2.114331341e+00 -2.114331341e+00 3.76 -2.076119487e+00 -2.076119487e+00 3.78 -2.038420750e+00 -2.038420750e+00 3.80 -2.001251488e+00 -2.001251488e+00 3.82 -1.964627075e+00 -1.964627075e+00 3.84 -1.928561539e+00 -1.928561539e+00 3.86 -1.893067202e+00 -1.893067202e+00 3.88 -1.858154353e+00 -1.858154353e+00 3.90 -1.823830973e+00 -1.823830973e+00 3.92 -1.790102543e+00 -1.790102543e+00 3.94 -1.756971968e+00 -1.756971968e+00 3.96 -1.724439608e+00 -1.724439608e+00 3.98 -1.692503445e+00 -1.692503445e+00 4.00 -1.661159345e+00 -1.661159345e+00 4.02 -1.630401418e+00 -1.630401418e+00 4.04 -1.600222437e+00 -1.600222437e+00 4.06 -1.570614278e+00 -1.570614278e+00 4.08 -1.541568351e+00 -1.541568351e+00 4.10 -1.513075989e+00 -1.513075989e+00 4.12 -1.485128768e+00 -1.485128768e+00 4.14 -1.457718740e+00 -1.457718740e+00 4.16 -1.430838565e+00 -1.430838565e+00 4.18 -1.404481559e+00 -1.404481559e+00 4.20 -1.378641643e+00 -1.378641643e+00 4.22 -1.353313225e+00 -1.353313225e+00 4.24 -1.328491025e+00 -1.328491025e+00 4.26 -1.303481796e+00 -1.303481796e+00 4.28 -1.263955104e+00 -1.263955104e+00 4.30 -1.165972629e+00 -1.165972629e+00 4.32 -9.696041363e-01 -9.696041363e-01 4.34 -8.854921115e-01 -8.854921115e-01 4.36 -8.649681368e-01 -8.649681368e-01 4.38 -8.448442144e-01 -8.448442144e-01 4.40 -8.251155553e-01 -8.251155553e-01 4.42 -8.057773319e-01 -8.057773319e-01 4.44 -7.868246691e-01 -7.868246691e-01 4.46 -7.682526412e-01 -7.682526412e-01 4.48 -7.500562743e-01 -7.500562743e-01 4.50 -7.322305491e-01 -7.322305491e-01 4.52 -7.147704065e-01 -7.147704065e-01 4.54 -6.976707523e-01 -6.976707523e-01 4.56 -6.809264626e-01 -6.809264626e-01 4.58 -6.645323890e-01 -6.645323890e-01 4.60 -6.484833634e-01 -6.484833634e-01 4.62 -6.327742030e-01 -6.327742030e-01 4.64 -6.173997150e-01 -6.173997150e-01 4.66 -6.023547006e-01 -6.023547006e-01 4.68 -5.876339596e-01 -5.876339596e-01 4.70 -5.732322947e-01 -5.732322947e-01 4.72 -5.591445148e-01 -5.591445148e-01 4.74 -5.453654392e-01 -5.453654392e-01 4.76 -5.318899010e-01 -5.318899010e-01 4.78 -5.187127507e-01 -5.187127507e-01 4.80 -5.058288592e-01 -5.058288592e-01 4.82 -4.932331209e-01 -4.932331209e-01 4.84 -4.809204571e-01 -4.809204571e-01 4.86 -4.688858183e-01 -4.688858183e-01 4.88 -4.571241869e-01 -4.571241869e-01 4.90 -4.456305803e-01 -4.456305803e-01 4.92 -4.332968384e-01 -4.332968384e-01 4.94 -4.063250803e-01 -4.063250803e-01 4.96 -3.305761658e-01 -3.305761658e-01 4.98 -1.707246928e-01 -1.707246928e-01 5.00 -1.359107671e-22 -1.360124366e-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 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