# 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 = ClKNa2 # 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 4.192203661e+04 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 1.896191857e+04 1.896191857e+04 1.30 1.567928795e+04 1.567928795e+04 1.32 1.300501553e+04 1.300501553e+04 1.34 1.081951202e+04 1.081951202e+04 1.36 9.027662504e+03 9.027662504e+03 1.38 7.554260640e+03 7.554260640e+03 1.40 6.339032028e+03 6.339032028e+03 1.42 5.333672916e+03 5.333672916e+03 1.44 4.499640749e+03 4.499640749e+03 1.46 3.805876630e+03 3.805876630e+03 1.48 3.227241387e+03 3.227241387e+03 1.50 2.743310947e+03 2.743310947e+03 1.52 2.337515569e+03 2.337515569e+03 1.54 1.996467941e+03 1.996467941e+03 1.56 1.709097888e+03 1.709097888e+03 1.58 1.466365578e+03 1.466365578e+03 1.60 1.260862703e+03 1.260862703e+03 1.62 1.086553924e+03 1.086553924e+03 1.64 9.383230303e+02 9.383230303e+02 1.66 8.119731256e+02 8.119731256e+02 1.68 7.040501353e+02 7.040501353e+02 1.70 6.116923235e+02 6.116923235e+02 1.72 5.324921223e+02 5.324921223e+02 1.74 4.644504131e+02 4.644504131e+02 1.76 4.058583636e+02 4.058583636e+02 1.78 3.553020958e+02 3.553020958e+02 1.80 3.116230038e+02 3.116230038e+02 1.82 2.737900676e+02 2.737900676e+02 1.84 2.409565244e+02 2.409565244e+02 1.86 2.124255372e+02 2.124255372e+02 1.88 1.875808187e+02 1.875808187e+02 1.90 1.659059190e+02 1.659059190e+02 1.92 1.469635024e+02 1.469635024e+02 1.94 1.303802120e+02 1.303802120e+02 1.96 1.158364777e+02 1.158364777e+02 1.98 1.030604842e+02 1.030604842e+02 2.00 9.181703077e+01 9.181703077e+01 2.02 8.190789143e+01 8.190789143e+01 2.04 7.315934280e+01 7.315934280e+01 2.06 6.542466777e+01 6.542466777e+01 2.08 5.856977910e+01 5.856977910e+01 2.10 5.248291970e+01 5.248291970e+01 2.12 4.706877572e+01 4.706877572e+01 2.14 4.224505516e+01 4.224505516e+01 2.16 3.794037758e+01 3.794037758e+01 2.18 3.409247829e+01 3.409247829e+01 2.20 3.064754570e+01 3.064754570e+01 2.22 2.755937969e+01 2.755937969e+01 2.24 2.479041639e+01 2.479041639e+01 2.26 2.230049792e+01 2.230049792e+01 2.28 2.005752758e+01 2.005752758e+01 2.30 1.803453848e+01 1.803453848e+01 2.32 1.620826696e+01 1.620826696e+01 2.34 1.455703089e+01 1.455703089e+01 2.36 1.306316825e+01 1.306316825e+01 2.38 1.171044424e+01 1.171044424e+01 2.40 1.048439912e+01 1.048439912e+01 2.42 9.372236931e+00 9.372236931e+00 2.44 8.362606561e+00 8.362606561e+00 2.46 7.446281787e+00 7.446281787e+00 2.48 6.613782396e+00 6.613782396e+00 2.50 5.856232485e+00 5.856232485e+00 2.52 5.166397013e+00 5.166397013e+00 2.54 4.538582111e+00 4.538582111e+00 2.56 3.966517166e+00 3.966517166e+00 2.58 3.445357302e+00 3.445357302e+00 2.60 2.970798938e+00 2.970798938e+00 2.62 2.538678607e+00 2.538678607e+00 2.64 2.145259539e+00 2.145259539e+00 2.66 1.787142834e+00 1.787142834e+00 2.68 1.461422787e+00 1.461422787e+00 2.70 1.164927637e+00 1.164927637e+00 2.72 8.953501560e-01 8.953501560e-01 2.74 6.503865662e-01 6.503865662e-01 2.76 4.280917406e-01 4.280917406e-01 2.78 2.265569724e-01 2.265569724e-01 2.80 4.403608106e-02 4.403608106e-02 2.82 -1.211178196e-01 -1.211178196e-01 2.84 -2.702629449e-01 -2.702629449e-01 2.86 -4.048671690e-01 -4.048671690e-01 2.88 -5.259855665e-01 -5.259855665e-01 2.90 -6.346880170e-01 -6.346880170e-01 2.92 -7.319973583e-01 -7.319973583e-01 2.94 -8.188401175e-01 -8.188401175e-01 2.96 -8.960594484e-01 -8.960594484e-01 2.98 -9.644224546e-01 -9.644224546e-01 3.00 -1.024627017e+00 -1.024627017e+00 3.02 -1.077308197e+00 -1.077308197e+00 3.04 -1.123067266e+00 -1.123067266e+00 3.06 -1.162427796e+00 -1.162427796e+00 3.08 -1.195876197e+00 -1.195876197e+00 3.10 -1.223821617e+00 -1.223821617e+00 3.12 -1.246669796e+00 -1.246669796e+00 3.14 -1.264795164e+00 -1.264795164e+00 3.16 -1.278545015e+00 -1.278545015e+00 3.18 -1.288243333e+00 -1.288243333e+00 3.20 -1.294194261e+00 -1.294194261e+00 3.22 -1.296684803e+00 -1.296684803e+00 3.24 -1.296036934e+00 -1.296036934e+00 3.26 -1.292517180e+00 -1.292517180e+00 3.28 -1.286305330e+00 -1.286305330e+00 3.30 -1.277619794e+00 -1.277619794e+00 3.32 -1.266720776e+00 -1.266720776e+00 3.34 -1.253848350e+00 -1.253848350e+00 3.36 -1.239224783e+00 -1.239224783e+00 3.38 -1.223065169e+00 -1.223065169e+00 3.40 -1.205577089e+00 -1.205577089e+00 3.42 -1.186959882e+00 -1.186959882e+00 3.44 -1.167404330e+00 -1.167404330e+00 3.46 -1.147091598e+00 -1.147091598e+00 3.48 -1.126192252e+00 -1.126192252e+00 3.50 -1.104865547e+00 -1.104865547e+00 3.52 -1.083258672e+00 -1.083258672e+00 3.54 -1.061673062e+00 -1.061673062e+00 3.56 -1.040127421e+00 -1.040127421e+00 3.58 -1.018610391e+00 -1.018610391e+00 3.60 -9.972266384e-01 -9.972266384e-01 3.62 -9.760658524e-01 -9.760658524e-01 3.64 -9.552033140e-01 -9.552033140e-01 3.66 -9.347006358e-01 -9.347006358e-01 3.68 -9.146066576e-01 -9.146066576e-01 3.70 -8.949584662e-01 -8.949584662e-01 3.72 -8.757822480e-01 -8.757822480e-01 3.74 -8.570951582e-01 -8.570951582e-01 3.76 -8.389060735e-01 -8.389060735e-01 3.78 -8.212166480e-01 -8.212166480e-01 3.80 -8.040226383e-01 -8.040226383e-01 3.82 -7.873150102e-01 -7.873150102e-01 3.84 -7.710809657e-01 -7.710809657e-01 3.86 -7.553048770e-01 -7.553048770e-01 3.88 -7.399691157e-01 -7.399691157e-01 3.90 -7.250547727e-01 -7.250547727e-01 3.92 -7.105422679e-01 -7.105422679e-01 3.94 -6.964118519e-01 -6.964118519e-01 3.96 -6.826666463e-01 -6.826666463e-01 3.98 -6.693686350e-01 -6.693686350e-01 4.00 -6.563863044e-01 -6.563863044e-01 4.02 -6.436887268e-01 -6.436887268e-01 4.04 -6.314943280e-01 -6.314943280e-01 4.06 -6.195403651e-01 -6.195403651e-01 4.08 -6.077860000e-01 -6.077860000e-01 4.10 -5.962295634e-01 -5.962295634e-01 4.12 -5.848685979e-01 -5.848685979e-01 4.14 -5.737000081e-01 -5.737000081e-01 4.16 -5.627201938e-01 -5.627201938e-01 4.18 -5.519251666e-01 -5.519251666e-01 4.20 -5.413106524e-01 -5.413106524e-01 4.22 -5.308721784e-01 -5.308721784e-01 4.24 -5.206051475e-01 -5.206051475e-01 4.26 -5.105057990e-01 -5.105057990e-01 4.28 -5.005685290e-01 -5.005685290e-01 4.30 -4.907885750e-01 -4.907885750e-01 4.32 -4.811681204e-01 -4.811681204e-01 4.34 -4.717446624e-01 -4.717446624e-01 4.36 -4.624540822e-01 -4.624540822e-01 4.38 -4.532938651e-01 -4.532938651e-01 4.40 -4.442613948e-01 -4.442613948e-01 4.42 -4.353539763e-01 -4.353539763e-01 4.44 -4.265688601e-01 -4.265688601e-01 4.46 -4.179032627e-01 -4.179032627e-01 4.48 -4.093543831e-01 -4.093543831e-01 4.50 -4.009194173e-01 -4.009194173e-01 4.52 -3.925955700e-01 -3.925955700e-01 4.54 -3.843800654e-01 -3.843800654e-01 4.56 -3.762698859e-01 -3.762698859e-01 4.58 -3.682626184e-01 -3.682626184e-01 4.60 -3.603555940e-01 -3.603555940e-01 4.62 -3.525457696e-01 -3.525457696e-01 4.64 -3.448270989e-01 -3.448270989e-01 4.66 -3.372015796e-01 -3.372015796e-01 4.68 -3.296667191e-01 -3.296667191e-01 4.70 -3.222201088e-01 -3.222201088e-01 4.72 -3.148934179e-01 -3.148934179e-01 4.74 -3.076685908e-01 -3.076685908e-01 4.76 -3.005169789e-01 -3.005169789e-01 4.78 -2.934376582e-01 -2.934376582e-01 4.80 -2.864297140e-01 -2.864297140e-01 4.82 -2.794922596e-01 -2.794922596e-01 4.84 -2.726243803e-01 -2.726243803e-01 4.86 -2.658254058e-01 -2.658254058e-01 4.88 -2.591566739e-01 -2.591566739e-01 4.90 -2.526825166e-01 -2.526825166e-01 4.92 -2.462504141e-01 -2.462504141e-01 4.94 -2.398627237e-01 -2.398627237e-01 4.96 -2.335217043e-01 -2.335217043e-01 4.98 -2.272295440e-01 -2.272295440e-01 5.00 -2.209883850e-01 -2.209883850e-01 5.02 -2.148003461e-01 -2.148003461e-01 5.04 -2.086675421e-01 -2.086675421e-01 5.06 -2.025921002e-01 -2.025921002e-01 5.08 -1.965761740e-01 -1.965761740e-01 5.10 -1.906219536e-01 -1.906219536e-01 5.12 -1.847316739e-01 -1.847316739e-01 5.14 -1.789076192e-01 -1.789076192e-01 5.16 -1.731521254e-01 -1.731521254e-01 5.18 -1.674675796e-01 -1.674675796e-01 5.20 -1.618564170e-01 -1.618564170e-01 5.22 -1.563211159e-01 -1.563211159e-01 5.24 -1.508641896e-01 -1.508641896e-01 5.26 -1.454881779e-01 -1.454881779e-01 5.28 -1.401956352e-01 -1.401956352e-01 5.30 -1.349891186e-01 -1.349891186e-01 5.32 -1.298711736e-01 -1.298711736e-01 5.34 -1.248443199e-01 -1.248443199e-01 5.36 -1.199110353e-01 -1.199110353e-01 5.38 -1.150737400e-01 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