# 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 = ClLiRb2 # 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 2022-05-24 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 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 1.959042512e+06 1.959042512e+06 1.32 1.550080403e+06 1.550080403e+06 1.34 1.230800017e+06 1.230800017e+06 1.36 9.806142642e+05 9.806142642e+05 1.38 7.838673028e+05 7.838673028e+05 1.40 6.286063807e+05 6.286063807e+05 1.42 5.056695884e+05 5.056695884e+05 1.44 4.080076623e+05 4.080076623e+05 1.46 3.301767770e+05 3.301767770e+05 1.48 2.679576002e+05 2.679576002e+05 1.50 2.180686824e+05 2.180686824e+05 1.52 1.779489753e+05 1.779489753e+05 1.54 1.455932651e+05 1.455932651e+05 1.56 1.194265960e+05 1.194265960e+05 1.58 9.820770544e+04 9.820770544e+04 1.60 8.095560327e+04 8.095560327e+04 1.62 6.689266658e+04 6.689266658e+04 1.64 5.540061646e+04 5.540061646e+04 1.66 4.598647761e+04 4.598647761e+04 1.68 3.825614513e+04 3.825614513e+04 1.70 3.189372670e+04 3.189372670e+04 1.72 2.664525648e+04 2.664525648e+04 1.74 2.230607417e+04 2.230607417e+04 1.76 1.871089225e+04 1.871089225e+04 1.78 1.572584667e+04 1.572584667e+04 1.80 1.324228800e+04 1.324228800e+04 1.82 1.117176835e+04 1.117176835e+04 1.84 9.442189047e+03 9.442189047e+03 1.86 7.994621065e+03 7.994621065e+03 1.88 6.780795730e+03 6.780795730e+03 1.90 5.761099215e+03 5.761099215e+03 1.92 4.902926158e+03 4.902926158e+03 1.94 4.179413264e+03 4.179413264e+03 1.96 3.568374079e+03 3.568374079e+03 1.98 3.051445801e+03 3.051445801e+03 2.00 2.613410055e+03 2.613410055e+03 2.02 2.241636085e+03 2.241636085e+03 2.04 1.925583606e+03 1.925583606e+03 2.06 1.656479101e+03 1.656479101e+03 2.08 1.426997946e+03 1.426997946e+03 2.10 1.231009901e+03 1.231009901e+03 2.12 1.063378306e+03 1.063378306e+03 2.14 9.197917324e+02 9.197917324e+02 2.16 7.966279177e+02 7.966279177e+02 2.18 6.908358731e+02 6.908358731e+02 2.20 5.998359788e+02 5.998359788e+02 2.22 5.214537995e+02 5.214537995e+02 2.24 4.538489405e+02 4.538489405e+02 2.26 3.954626915e+02 3.954626915e+02 2.28 3.449732739e+02 3.449732739e+02 2.30 3.012574503e+02 3.012574503e+02 2.32 2.633589484e+02 2.633589484e+02 2.34 2.304619679e+02 2.304619679e+02 2.36 2.018738361e+02 2.018738361e+02 2.38 1.769995477e+02 1.769995477e+02 2.40 1.553306312e+02 1.553306312e+02 2.42 1.364319898e+02 1.364319898e+02 2.44 1.199305044e+02 1.199305044e+02 2.46 1.055058100e+02 1.055058100e+02 2.48 9.288251322e+01 9.288251322e+01 2.50 8.182357811e+01 8.182357811e+01 2.52 7.212473216e+01 7.212473216e+01 2.54 6.360977425e+01 6.360977425e+01 2.56 5.612647803e+01 5.612647803e+01 2.58 4.954322408e+01 4.954322408e+01 2.60 4.374586896e+01 4.374586896e+01 2.62 3.863675071e+01 3.863675071e+01 2.64 3.412903769e+01 3.412903769e+01 2.66 3.014829047e+01 3.014829047e+01 2.68 2.662959725e+01 2.662959725e+01 2.70 2.351674233e+01 2.351674233e+01 2.72 2.076068552e+01 2.076068552e+01 2.74 1.831867497e+01 1.831867497e+01 2.76 1.615322099e+01 1.615322099e+01 2.78 1.423153374e+01 1.423153374e+01 2.80 1.252490347e+01 1.252490347e+01 2.82 1.100816695e+01 1.100816695e+01 2.84 9.659181282e+00 9.659181282e+00 2.86 8.458195829e+00 8.458195829e+00 2.88 7.388733459e+00 7.388733459e+00 2.90 6.435797089e+00 6.435797089e+00 2.92 5.586161033e+00 5.586161033e+00 2.94 4.828178213e+00 4.828178213e+00 2.96 4.151586968e+00 4.151586968e+00 2.98 3.547309065e+00 3.547309065e+00 3.00 3.007219203e+00 3.007219203e+00 3.02 2.524458023e+00 2.524458023e+00 3.04 2.092814932e+00 2.092814932e+00 3.06 1.706784456e+00 1.706784456e+00 3.08 1.361502370e+00 1.361502370e+00 3.10 1.052665722e+00 1.052665722e+00 3.12 7.764663354e-01 7.764663354e-01 3.14 5.295376152e-01 5.295376152e-01 3.16 3.088841277e-01 3.088841277e-01 3.18 1.118091930e-01 1.118091930e-01 3.20 -6.404474284e-02 -6.404474284e-02 3.22 -2.207182864e-01 -2.207182864e-01 3.24 -3.600882409e-01 -3.600882409e-01 3.26 -4.838310774e-01 -4.838310774e-01 3.28 -5.934332245e-01 -5.934332245e-01 3.30 -6.902541147e-01 -6.902541147e-01 3.32 -7.755112775e-01 -7.755112775e-01 3.34 -8.502975700e-01 -8.502975700e-01 3.36 -9.156016195e-01 -9.156016195e-01 3.38 -9.723200748e-01 -9.723200748e-01 3.40 -1.021268110e+00 -1.021268110e+00 3.42 -1.063188395e+00 -1.063188395e+00 3.44 -1.098758727e+00 -1.098758727e+00 3.46 -1.128598511e+00 -1.128598511e+00 3.48 -1.153297261e+00 -1.153297261e+00 3.50 -1.173523515e+00 -1.173523515e+00 3.52 -1.189760819e+00 -1.189760819e+00 3.54 -1.202199044e+00 -1.202199044e+00 3.56 -1.211237921e+00 -1.211237921e+00 3.58 -1.217232700e+00 -1.217232700e+00 3.60 -1.220522820e+00 -1.220522820e+00 3.62 -1.221415679e+00 -1.221415679e+00 3.64 -1.220188986e+00 -1.220188986e+00 3.66 -1.217093007e+00 -1.217093007e+00 3.68 -1.212443177e+00 -1.212443177e+00 3.70 -1.206340335e+00 -1.206340335e+00 3.72 -1.199035495e+00 -1.199035495e+00 3.74 -1.190616833e+00 -1.190616833e+00 3.76 -1.181209960e+00 -1.181209960e+00 3.78 -1.170947554e+00 -1.170947554e+00 3.80 -1.159947036e+00 -1.159947036e+00 3.82 -1.148312164e+00 -1.148312164e+00 3.84 -1.136134504e+00 -1.136134504e+00 3.86 -1.123494785e+00 -1.123494785e+00 3.88 -1.110464114e+00 -1.110464114e+00 3.90 -1.097129170e+00 -1.097129170e+00 3.92 -1.083647651e+00 -1.083647651e+00 3.94 -1.069916823e+00 -1.069916823e+00 3.96 -1.055981926e+00 -1.055981926e+00 3.98 -1.041882940e+00 -1.041882940e+00 4.00 -1.027655825e+00 -1.027655825e+00 4.02 -1.013331397e+00 -1.013331397e+00 4.04 -9.991671949e-01 -9.991671949e-01 4.06 -9.849358552e-01 -9.849358552e-01 4.08 -9.706289908e-01 -9.706289908e-01 4.10 -9.562734970e-01 -9.562734970e-01 4.12 -9.418923896e-01 -9.418923896e-01 4.14 -9.275052496e-01 -9.275052496e-01 4.16 -9.131286339e-01 -9.131286339e-01 4.18 -8.987764533e-01 -8.987764533e-01 4.20 -8.844603149e-01 -8.844603149e-01 4.22 -8.701898318e-01 -8.701898318e-01 4.24 -8.559728988e-01 -8.559728988e-01 4.26 -8.418159357e-01 -8.418159357e-01 4.28 -8.277241016e-01 -8.277241016e-01 4.30 -8.137014796e-01 -8.137014796e-01 4.32 -7.997512366e-01 -7.997512366e-01 4.34 -7.858757094e-01 -7.858757094e-01 4.36 -7.720766621e-01 -7.720766621e-01 4.38 -7.583552689e-01 -7.583552689e-01 4.40 -7.447121976e-01 -7.447121976e-01 4.42 -7.311477009e-01 -7.311477009e-01 4.44 -7.176616758e-01 -7.176616758e-01 4.46 -7.042537146e-01 -7.042537146e-01 4.48 -6.909231508e-01 -6.909231508e-01 4.50 -6.777635525e-01 -6.777635525e-01 4.52 -6.646939438e-01 -6.646939438e-01 4.54 -6.516761920e-01 -6.516761920e-01 4.56 -6.387125990e-01 -6.387125990e-01 4.58 -6.258049026e-01 -6.258049026e-01 4.60 -6.129543669e-01 -6.129543669e-01 4.62 -6.001615224e-01 -6.001615224e-01 4.64 -5.874250192e-01 -5.874250192e-01 4.66 -5.747527177e-01 -5.747527177e-01 4.68 -5.621392218e-01 -5.621392218e-01 4.70 -5.495847500e-01 -5.495847500e-01 4.72 -5.370895294e-01 -5.370895294e-01 4.74 -5.246538646e-01 -5.246538646e-01 4.76 -5.122782001e-01 -5.122782001e-01 4.78 -4.999631794e-01 -4.999631794e-01 4.80 -4.877096964e-01 -4.877096964e-01 4.82 -4.755189425e-01 -4.755189425e-01 4.84 -4.633924468e-01 -4.633924468e-01 4.86 -4.513321097e-01 -4.513321097e-01 4.88 -4.393402302e-01 -4.393402302e-01 4.90 -4.274195266e-01 -4.274195266e-01 4.92 -4.155731498e-01 -4.155731498e-01 4.94 -4.038046909e-01 -4.038046909e-01 4.96 -3.921179460e-01 -3.921179460e-01 4.98 -3.805175789e-01 -3.805175789e-01 5.00 -3.690085427e-01 -3.690085427e-01 5.02 -3.575961228e-01 -3.575961228e-01 5.04 -3.462859826e-01 -3.462859826e-01 5.06 -3.350841335e-01 -3.350841335e-01 5.08 -3.239969003e-01 -3.239969003e-01 5.10 -3.130308816e-01 -3.130308816e-01 5.12 -3.021929069e-01 -3.021929069e-01 5.14 -2.914899900e-01 -2.914899900e-01 5.16 -2.809292796e-01 -2.809292796e-01 5.18 -2.705181185e-01 -2.705181185e-01 5.20 -2.602638999e-01 -2.602638999e-01 5.22 -2.501735514e-01 -2.501735514e-01 5.24 -2.402542456e-01 -2.402542456e-01 5.26 -2.305130228e-01 -2.305130228e-01 5.28 -2.209567388e-01 -2.209567388e-01 5.30 -2.115920138e-01 -2.115920138e-01 5.32 -2.024251834e-01 -2.024251834e-01 5.34 -1.934622521e-01 -1.934622521e-01 5.36 -1.847088504e-01 -1.847088504e-01 5.38 -1.761701945e-01 -1.761701945e-01 5.40 -1.678510506e-01 -1.678510506e-01 5.42 -1.597557027e-01 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