# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = FNa2Rb # 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 2024-11-27 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 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 2.611100720e+04 2.611100720e+04 1.22 nan nan 1.24 nan nan 1.26 1.336480237e+04 nan 1.28 1.076991013e+04 1.076991013e+04 1.30 8.709996456e+03 8.709996456e+03 1.32 7.068922046e+03 7.068922046e+03 1.34 5.756857513e+03 5.756857513e+03 1.36 4.704569313e+03 4.704569313e+03 1.38 3.857839199e+03 3.857839199e+03 1.40 3.174304083e+03 3.174304083e+03 1.42 2.620673160e+03 2.620673160e+03 1.44 2.170915244e+03 2.170915244e+03 1.46 1.804315202e+03 1.804315202e+03 1.48 1.504776582e+03 1.504776582e+03 1.50 1.259296218e+03 1.259296218e+03 1.52 1.057473791e+03 1.057473791e+03 1.54 8.910589678e+02 8.910589678e+02 1.56 7.535160681e+02 7.535160681e+02 1.58 6.395084778e+02 6.395084778e+02 1.60 5.447269786e+02 5.447269786e+02 1.62 4.656239780e+02 4.656239780e+02 1.64 3.994939008e+02 3.994939008e+02 1.66 3.440475642e+02 3.440475642e+02 1.68 2.974259259e+02 2.974259259e+02 1.70 2.581090082e+02 2.581090082e+02 1.72 2.248561460e+02 2.248561460e+02 1.74 1.966463319e+02 1.966463319e+02 1.76 1.726402610e+02 1.726402610e+02 1.78 1.521460727e+02 1.521460727e+02 1.80 1.345883751e+02 1.345883751e+02 1.82 1.194993589e+02 1.194993589e+02 1.84 1.064675619e+02 1.064675619e+02 1.86 9.518875516e+01 9.518875516e+01 1.88 8.540429481e+01 8.540429481e+01 1.90 7.688663306e+01 7.688663306e+01 1.92 6.944482798e+01 6.944482798e+01 1.94 6.292018096e+01 6.292018096e+01 1.96 5.717962599e+01 5.717962599e+01 1.98 5.211070237e+01 5.211070237e+01 2.00 4.761107988e+01 4.761107988e+01 2.02 4.360711298e+01 4.360711298e+01 2.04 4.003471231e+01 4.003471231e+01 2.06 3.683729151e+01 3.683729151e+01 2.08 3.396522402e+01 3.396522402e+01 2.10 3.137311164e+01 3.137311164e+01 2.12 2.903012136e+01 2.903012136e+01 2.14 2.690515260e+01 2.690515260e+01 2.16 2.497226008e+01 2.497226008e+01 2.18 2.320881787e+01 2.320881787e+01 2.20 2.159393105e+01 2.159393105e+01 2.22 2.010682798e+01 2.010682798e+01 2.24 1.873987191e+01 1.873987191e+01 2.26 1.748000721e+01 1.748000721e+01 2.28 1.631617494e+01 1.631617494e+01 2.30 1.523807251e+01 1.523807251e+01 2.32 1.423741701e+01 1.423741701e+01 2.34 1.330753369e+01 1.330753369e+01 2.36 1.244133548e+01 1.244133548e+01 2.38 1.163331615e+01 1.163331615e+01 2.40 1.087907685e+01 1.087907685e+01 2.42 1.017346773e+01 1.017346773e+01 2.44 9.513506046e+00 9.513506046e+00 2.46 8.895610476e+00 8.895610476e+00 2.48 8.316712108e+00 8.316712108e+00 2.50 7.773323603e+00 7.773323603e+00 2.52 7.263654348e+00 7.263654348e+00 2.54 6.785801551e+00 6.785801551e+00 2.56 6.337722159e+00 6.337722159e+00 2.58 5.917511429e+00 5.917511429e+00 2.60 5.523328700e+00 5.523328700e+00 2.62 5.153530138e+00 5.153530138e+00 2.64 4.806843451e+00 4.806843451e+00 2.66 4.481869782e+00 4.481869782e+00 2.68 4.177303217e+00 4.177303217e+00 2.70 3.891922141e+00 3.891922141e+00 2.72 3.624578870e+00 3.624578870e+00 2.74 3.374170244e+00 3.374170244e+00 2.76 3.139358859e+00 3.139358859e+00 2.78 2.919617112e+00 2.919617112e+00 2.80 2.713989195e+00 2.713989195e+00 2.82 2.521523409e+00 2.521523409e+00 2.84 2.341461210e+00 2.341461210e+00 2.86 2.172995444e+00 2.172995444e+00 2.88 2.015363074e+00 2.015363074e+00 2.90 1.867832489e+00 1.867832489e+00 2.92 1.729713290e+00 1.729713290e+00 2.94 1.600354662e+00 1.600354662e+00 2.96 1.478640473e+00 1.478640473e+00 2.98 1.364342746e+00 1.364342746e+00 3.00 1.257177509e+00 1.257177509e+00 3.02 1.156610035e+00 1.156610035e+00 3.04 1.062171233e+00 1.062171233e+00 3.06 9.734025651e-01 9.734025651e-01 3.08 8.898780385e-01 8.898780385e-01 3.10 8.112044018e-01 8.112044018e-01 3.12 7.369814362e-01 7.369814362e-01 3.14 6.669262903e-01 6.669262903e-01 3.16 6.007370691e-01 6.007370691e-01 3.18 5.381203898e-01 5.381203898e-01 3.20 4.788288780e-01 4.788288780e-01 3.22 4.226686691e-01 4.226686691e-01 3.24 3.693877499e-01 3.693877499e-01 3.26 3.187863942e-01 3.187863942e-01 3.28 2.706561717e-01 2.706561717e-01 3.30 2.250071415e-01 2.250071415e-01 3.32 1.817019423e-01 1.817019423e-01 3.34 1.406176661e-01 1.406176661e-01 3.36 1.016440013e-01 1.016440013e-01 3.38 6.468149578e-02 6.468149578e-02 3.40 2.963995672e-02 2.963995672e-02 3.42 -3.563002491e-03 -3.563002491e-03 3.44 -3.500326158e-02 -3.500326158e-02 3.46 -6.475133609e-02 -6.475133609e-02 3.48 -9.287336457e-02 -9.287336457e-02 3.50 -1.194318408e-01 -1.194318408e-01 3.52 -1.444862261e-01 -1.444862261e-01 3.54 -1.680944537e-01 -1.680944537e-01 3.56 -1.903121119e-01 -1.903121119e-01 3.58 -2.111932562e-01 -2.111932562e-01 3.60 -2.307947707e-01 -2.307947707e-01 3.62 -2.494462147e-01 -2.494462147e-01 3.64 -2.668502420e-01 -2.668502420e-01 3.66 -2.830681959e-01 -2.830681959e-01 3.68 -2.981608875e-01 -2.981608875e-01 3.70 -3.123074921e-01 -3.123074921e-01 3.72 -3.254085243e-01 -3.254085243e-01 3.74 -3.375185498e-01 -3.375185498e-01 3.76 -3.486895022e-01 -3.486895022e-01 3.78 -3.589701486e-01 -3.589701486e-01 3.80 -3.684063816e-01 -3.684063816e-01 3.82 -3.770653567e-01 -3.770653567e-01 3.84 -3.849652334e-01 -3.849652334e-01 3.86 -3.921370852e-01 -3.921370852e-01 3.88 -3.986172066e-01 -3.986172066e-01 3.90 -4.044395360e-01 -4.044395360e-01 3.92 -4.096357931e-01 -4.096357931e-01 3.94 -4.142356205e-01 -4.142356205e-01 3.96 -4.182893698e-01 -4.182893698e-01 3.98 -4.218932293e-01 -4.218932293e-01 4.00 -4.249555226e-01 -4.249555226e-01 4.02 -4.275027100e-01 -4.275027100e-01 4.04 -4.295594380e-01 -4.295594380e-01 4.06 -4.311477479e-01 -4.311477479e-01 4.08 -4.322901500e-01 -4.322901500e-01 4.10 -4.330072808e-01 -4.330072808e-01 4.12 -4.333184040e-01 -4.333184040e-01 4.14 -4.332418616e-01 -4.332418616e-01 4.16 -4.327952117e-01 -4.327952117e-01 4.18 -4.319953494e-01 -4.319953494e-01 4.20 -4.308586124e-01 -4.308586124e-01 4.22 -4.294008709e-01 -4.294008709e-01 4.24 -4.276880328e-01 -4.276880328e-01 4.26 -4.256830444e-01 -4.256830444e-01 4.28 -4.233934300e-01 -4.233934300e-01 4.30 -4.208350563e-01 -4.208350563e-01 4.32 -4.180230070e-01 -4.180230070e-01 4.34 -4.149726737e-01 -4.149726737e-01 4.36 -4.116987701e-01 -4.116987701e-01 4.38 -4.082155421e-01 -4.082155421e-01 4.40 -4.045368390e-01 -4.045368390e-01 4.42 -4.006761019e-01 -4.006761019e-01 4.44 -3.966463467e-01 -3.966463467e-01 4.46 -3.924601450e-01 -3.924601450e-01 4.48 -3.881296028e-01 -3.881296028e-01 4.50 -3.837144065e-01 -3.837144065e-01 4.52 -3.793791999e-01 -3.793791999e-01 4.54 -3.748979903e-01 -3.748979903e-01 4.56 -3.702841696e-01 -3.702841696e-01 4.58 -3.655512149e-01 -3.655512149e-01 4.60 -3.607114773e-01 -3.607114773e-01 4.62 -3.557763562e-01 -3.557763562e-01 4.64 -3.507563392e-01 -3.507563392e-01 4.66 -3.456610410e-01 -3.456610410e-01 4.68 -3.404992442e-01 -3.404992442e-01 4.70 -3.352789426e-01 -3.352789426e-01 4.72 -3.300073854e-01 -3.300073854e-01 4.74 -3.246911235e-01 -3.246911235e-01 4.76 -3.193360568e-01 -3.193360568e-01 4.78 -3.139474825e-01 -3.139474825e-01 4.80 -3.085301442e-01 -3.085301442e-01 4.82 -3.030882814e-01 -3.030882814e-01 4.84 -2.976256792e-01 -2.976256792e-01 4.86 -2.921457179e-01 -2.921457179e-01 4.88 -2.866514217e-01 -2.866514217e-01 4.90 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