# 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 = LiRb # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan 9.927432924e+02 nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan 8.527050938e+02 8.527050938e+02 nan nan 1.02 nan nan nan nan 7.913592497e+02 7.913592497e+02 nan nan 1.04 nan nan nan nan 7.350497723e+02 7.350497723e+02 nan nan 1.06 nan nan nan nan 6.833006989e+02 6.833006989e+02 nan nan 1.08 nan nan nan nan 6.356850619e+02 6.356850619e+02 nan nan 1.10 nan nan nan nan 5.918186189e+02 5.918186189e+02 nan nan 1.12 9.359767304e+02 9.359767304e+02 nan nan 5.513645047e+02 5.513645047e+02 nan nan 1.14 8.750637661e+02 8.750637661e+02 nan nan 5.140147154e+02 5.140147154e+02 nan nan 1.16 8.186359163e+02 8.186359163e+02 nan nan 4.795021718e+02 4.795021718e+02 nan nan 1.18 7.663118634e+02 7.663118634e+02 nan nan 4.475771909e+02 4.475771909e+02 nan nan 1.20 7.177474093e+02 7.177474093e+02 nan nan 4.180241446e+02 4.180241446e+02 nan nan 1.22 6.726334406e+02 6.726334406e+02 nan nan 3.906429273e+02 3.906429273e+02 nan nan 1.24 6.306849374e+02 6.306849374e+02 nan nan 3.652513701e+02 3.652513701e+02 nan nan 1.26 5.916385851e+02 5.916385851e+02 nan 8.295750309e+02 3.416846254e+02 3.416846254e+02 nan nan 1.28 5.552669296e+02 5.552669296e+02 7.805119208e+02 7.805119208e+02 3.197961283e+02 3.197961283e+02 8.384280908e+02 8.384280908e+02 1.30 5.213558958e+02 5.213558958e+02 7.346886444e+02 7.346886444e+02 2.994508614e+02 2.994508614e+02 7.898254776e+02 7.898254776e+02 1.32 4.897143509e+02 4.897143509e+02 6.918591749e+02 6.918591749e+02 2.805268485e+02 2.805268485e+02 7.443936042e+02 7.443936042e+02 1.34 4.601685435e+02 4.601685435e+02 6.517956689e+02 6.517956689e+02 2.629123049e+02 2.629123049e+02 7.018939157e+02 7.018939157e+02 1.36 4.325577755e+02 4.325577755e+02 6.142894349e+02 6.142894349e+02 2.465040012e+02 2.465040012e+02 6.621067257e+02 6.621067257e+02 1.38 4.067428454e+02 4.067428454e+02 5.791579684e+02 5.791579684e+02 2.312116517e+02 2.312116517e+02 6.248330852e+02 6.248330852e+02 1.40 3.825934183e+02 3.825934183e+02 5.462294849e+02 5.462294849e+02 2.169509035e+02 2.169509035e+02 5.898897886e+02 5.898897886e+02 1.42 3.599901695e+02 3.599901695e+02 5.153469538e+02 5.153469538e+02 2.036421953e+02 2.036421953e+02 5.571064208e+02 5.571064208e+02 1.44 3.388227001e+02 3.388227001e+02 4.863693116e+02 4.863693116e+02 1.912167908e+02 1.912167908e+02 5.263284192e+02 5.263284192e+02 1.46 3.189913116e+02 3.189913116e+02 4.591666440e+02 4.591666440e+02 1.796113416e+02 1.796113416e+02 4.974146332e+02 4.974146332e+02 1.48 3.004039464e+02 3.004039464e+02 4.336172175e+02 4.336172175e+02 1.687660860e+02 1.687660860e+02 4.702339587e+02 4.702339587e+02 1.50 2.829791044e+02 2.829791044e+02 4.096100811e+02 4.096100811e+02 1.586260346e+02 1.586260346e+02 4.446668173e+02 4.446668173e+02 1.52 2.666369136e+02 2.666369136e+02 3.870382306e+02 3.870382306e+02 1.491391436e+02 1.491391436e+02 4.206046307e+02 4.206046307e+02 1.54 2.513038470e+02 2.513038470e+02 3.658095598e+02 3.658095598e+02 1.402616336e+02 1.402616336e+02 3.979470370e+02 3.979470370e+02 1.56 2.369114327e+02 2.369114327e+02 3.458358882e+02 3.458358882e+02 1.319516662e+02 1.319516662e+02 3.766025950e+02 3.766025950e+02 1.58 2.233967847e+02 2.233967847e+02 3.270355887e+02 3.270355887e+02 1.241693170e+02 1.241693170e+02 3.564855807e+02 3.564855807e+02 1.60 2.107013582e+02 2.107013582e+02 3.093304227e+02 3.093304227e+02 1.168776060e+02 1.168776060e+02 3.375175886e+02 3.375175886e+02 1.62 1.987696398e+02 1.987696398e+02 2.926499454e+02 2.926499454e+02 1.100425500e+02 1.100425500e+02 3.196264278e+02 3.196264278e+02 1.64 1.875468876e+02 1.875468876e+02 2.769249521e+02 2.769249521e+02 1.036312708e+02 1.036312708e+02 3.027459564e+02 3.027459564e+02 1.66 1.769904855e+02 1.769904855e+02 2.620969035e+02 2.620969035e+02 9.761603436e+01 9.761603436e+01 2.868135042e+02 2.868135042e+02 1.68 1.670567813e+02 1.670567813e+02 2.481077625e+02 2.481077625e+02 9.196919050e+01 9.196919050e+01 2.717702553e+02 2.717702553e+02 1.70 1.577044213e+02 1.577044213e+02 2.349043433e+02 2.349043433e+02 8.666595965e+01 8.666595965e+01 2.575622882e+02 2.575622882e+02 1.72 1.488952938e+02 1.488952938e+02 2.224364057e+02 2.224364057e+02 8.168254054e+01 8.168254054e+01 2.441388024e+02 2.441388024e+02 1.74 1.405936269e+02 1.405936269e+02 2.106588698e+02 2.106588698e+02 7.699848201e+01 7.699848201e+01 2.314528807e+02 2.314528807e+02 1.76 1.327674577e+02 1.327674577e+02 1.995279864e+02 1.995279864e+02 7.259370857e+01 7.259370857e+01 2.194604368e+02 2.194604368e+02 1.78 1.253871874e+02 1.253871874e+02 1.890031884e+02 1.890031884e+02 6.844931430e+01 6.844931430e+01 2.081192504e+02 2.081192504e+02 1.80 1.184249761e+02 1.184249761e+02 1.790496642e+02 1.790496642e+02 6.454887977e+01 6.454887977e+01 1.973897521e+02 1.973897521e+02 1.82 1.118549415e+02 1.118549415e+02 1.696334241e+02 1.696334241e+02 6.087700440e+01 6.087700440e+01 1.872368396e+02 1.872368396e+02 1.84 1.056529993e+02 1.056529993e+02 1.607224446e+02 1.607224446e+02 5.741916793e+01 5.741916793e+01 1.776269077e+02 1.776269077e+02 1.86 9.979646605e+01 9.979646605e+01 1.522870510e+02 1.522870510e+02 5.416193912e+01 5.416193912e+01 1.685273722e+02 1.685273722e+02 1.88 9.426436173e+01 9.426436173e+01 1.442999837e+02 1.442999837e+02 5.109314113e+01 5.109314113e+01 1.599098098e+02 1.599098098e+02 1.90 8.903849348e+01 8.903849348e+01 1.367360427e+02 1.367360427e+02 4.820159068e+01 4.820159068e+01 1.517463043e+02 1.517463043e+02 1.92 8.410041560e+01 8.410041560e+01 1.295712944e+02 1.295712944e+02 4.547661807e+01 4.547661807e+01 1.440108608e+02 1.440108608e+02 1.94 7.943322168e+01 7.943322168e+01 1.227836614e+02 1.227836614e+02 4.290828280e+01 4.290828280e+01 1.366787227e+02 1.366787227e+02 1.96 7.502162725e+01 7.502162725e+01 1.163525735e+02 1.163525735e+02 4.048713173e+01 4.048713173e+01 1.297273239e+02 1.297273239e+02 1.98 7.085031727e+01 7.085031727e+01 1.102570052e+02 1.102570052e+02 3.820364506e+01 3.820364506e+01 1.231351732e+02 1.231351732e+02 2.00 6.690690917e+01 6.690690917e+01 1.044815799e+02 1.044815799e+02 3.605105293e+01 3.605105293e+01 1.168827063e+02 1.168827063e+02 2.02 6.317833805e+01 6.317833805e+01 9.900850337e+01 9.900850337e+01 3.402112554e+01 3.402112554e+01 1.109503437e+02 1.109503437e+02 2.04 5.965216231e+01 5.965216231e+01 9.382179668e+01 9.382179668e+01 3.210687818e+01 3.210687818e+01 1.053212964e+02 1.053212964e+02 2.06 5.631852872e+01 5.631852872e+01 8.890613631e+01 8.890613631e+01 3.030147722e+01 3.030147722e+01 9.997879093e+01 9.997879093e+01 2.08 5.316696872e+01 5.316696872e+01 8.424685523e+01 8.424685523e+01 2.859829642e+01 2.859829642e+01 9.490687626e+01 9.490687626e+01 2.10 5.018770129e+01 5.018770129e+01 7.983007231e+01 7.983007231e+01 2.699109219e+01 2.699109219e+01 9.009135135e+01 9.009135135e+01 2.12 4.737150252e+01 4.737150252e+01 7.564244076e+01 7.564244076e+01 2.547398182e+01 2.547398182e+01 8.551866832e+01 8.551866832e+01 2.14 4.470967445e+01 4.470967445e+01 7.167129579e+01 7.167129579e+01 2.404137717e+01 2.404137717e+01 8.117578678e+01 8.117578678e+01 2.16 4.219394456e+01 4.219394456e+01 6.790484288e+01 6.790484288e+01 2.268755369e+01 2.268755369e+01 7.705015139e+01 7.705015139e+01 2.18 3.981695204e+01 3.981695204e+01 6.433259979e+01 6.433259979e+01 2.140841974e+01 2.140841974e+01 7.312998232e+01 7.312998232e+01 2.20 3.757130636e+01 3.757130636e+01 6.094388081e+01 6.094388081e+01 2.019937575e+01 2.019937575e+01 6.940545310e+01 6.940545310e+01 2.22 3.544997174e+01 3.544997174e+01 5.772862045e+01 5.772862045e+01 1.905615230e+01 1.905615230e+01 6.586630979e+01 6.586630979e+01 2.24 3.344542676e+01 3.344542676e+01 5.467648936e+01 5.467648936e+01 1.797436862e+01 1.797436862e+01 6.250259835e+01 6.250259835e+01 2.26 3.155179726e+01 3.155179726e+01 5.177897133e+01 5.177897133e+01 1.695046759e+01 1.695046759e+01 5.930521361e+01 5.930521361e+01 2.28 2.976360442e+01 2.976360442e+01 4.902868540e+01 4.902868540e+01 1.598170230e+01 1.598170230e+01 5.626592297e+01 5.626592297e+01 2.30 2.807486590e+01 2.807486590e+01 4.641772372e+01 4.641772372e+01 1.506495192e+01 1.506495192e+01 5.337698253e+01 5.337698253e+01 2.32 2.647978395e+01 2.647978395e+01 4.393867682e+01 4.393867682e+01 1.419732895e+01 1.419732895e+01 5.063075674e+01 5.063075674e+01 2.34 2.497270216e+01 2.497270216e+01 4.158463782e+01 4.158463782e+01 1.337619280e+01 1.337619280e+01 4.801999871e+01 4.801999871e+01 2.36 2.354891603e+01 2.354891603e+01 3.934863964e+01 3.934863964e+01 1.259912167e+01 1.259912167e+01 4.553783583e+01 4.553783583e+01 2.38 2.220345645e+01 2.220345645e+01 3.722527848e+01 3.722527848e+01 1.186388484e+01 1.186388484e+01 4.317772418e+01 4.317772418e+01 2.40 2.093161408e+01 2.093161408e+01 3.520898729e+01 3.520898729e+01 1.116841618e+01 1.116841618e+01 4.093361790e+01 4.093361790e+01 2.42 1.972893464e+01 1.972893464e+01 3.329446411e+01 3.329446411e+01 1.051078942e+01 1.051078942e+01 3.879981635e+01 3.879981635e+01 2.44 1.859121554e+01 1.859121554e+01 3.147673597e+01 3.147673597e+01 9.889195909e+00 9.889195909e+00 3.677080055e+01 3.677080055e+01 2.46 1.751450338e+01 1.751450338e+01 2.975112567e+01 2.975112567e+01 9.301925130e+00 9.301925130e+00 3.484078865e+01 3.484078865e+01 2.48 1.649476906e+01 1.649476906e+01 2.811322120e+01 2.811322120e+01 8.747348109e+00 8.747348109e+00 3.300538447e+01 3.300538447e+01 2.50 1.552871382e+01 1.552871382e+01 2.655884776e+01 2.655884776e+01 8.223903862e+00 8.223903862e+00 3.126018921e+01 3.126018921e+01 2.52 1.461341371e+01 1.461341371e+01 2.508404285e+01 2.508404285e+01 7.730088694e+00 7.730088694e+00 2.960068762e+01 2.960068762e+01 2.54 1.374584657e+01 1.374584657e+01 2.368503409e+01 2.368503409e+01 7.264448143e+00 7.264448143e+00 2.802263269e+01 2.802263269e+01 2.56 1.292322348e+01 1.292322348e+01 2.235822000e+01 2.235822000e+01 6.825571293e+00 6.825571293e+00 2.652203779e+01 2.652203779e+01 2.58 1.214297838e+01 1.214297838e+01 2.110015346e+01 2.110015346e+01 6.412087104e+00 6.412087104e+00 2.509485048e+01 2.509485048e+01 2.60 1.140264159e+01 1.140264159e+01 1.990729921e+01 1.990729921e+01 6.022433742e+00 6.022433742e+00 2.373812216e+01 2.373812216e+01 2.62 1.070011550e+01 1.070011550e+01 1.877659586e+01 1.877659586e+01 5.655431351e+00 5.655431351e+00 2.244831322e+01 2.244831322e+01 2.64 1.003353445e+01 1.003353445e+01 1.770508481e+01 1.770508481e+01 5.309920493e+00 5.309920493e+00 2.122229908e+01 2.122229908e+01 2.66 9.401071595e+00 9.401071595e+00 1.668980171e+01 1.668980171e+01 4.984738210e+00 4.984738210e+00 2.005710083e+01 2.005710083e+01 2.68 8.801052491e+00 8.801052491e+00 1.572729265e+01 1.572729265e+01 4.678380459e+00 4.678380459e+00 1.894982700e+01 1.894982700e+01 2.70 8.231937448e+00 8.231937448e+00 1.481580057e+01 1.481580057e+01 4.390185136e+00 4.390185136e+00 1.789772890e+01 1.789772890e+01 2.72 7.692304228e+00 7.692304228e+00 1.395261162e+01 1.395261162e+01 4.119007556e+00 4.119007556e+00 1.689819383e+01 1.689819383e+01 2.74 7.180831536e+00 7.180831536e+00 1.313512888e+01 1.313512888e+01 3.863759079e+00 3.863759079e+00 1.594856473e+01 1.594856473e+01 2.76 6.696283669e+00 6.696283669e+00 1.236086854e+01 1.236086854e+01 3.623406507e+00 3.623406507e+00 1.504671677e+01 1.504671677e+01 2.78 6.237496578e+00 6.237496578e+00 1.162745702e+01 1.162745702e+01 3.396971541e+00 3.396971541e+00 1.419044338e+01 1.419044338e+01 2.80 5.803365554e+00 5.803365554e+00 1.093262894e+01 1.093262894e+01 3.183530262e+00 3.183530262e+00 1.337757374e+01 1.337757374e+01 2.82 5.392834658e+00 5.392834658e+00 1.027422558e+01 1.027422558e+01 2.982212543e+00 2.982212543e+00 1.260603175e+01 1.260603175e+01 2.84 5.004887930e+00 5.004887930e+00 9.650127292e+00 9.650127292e+00 2.792201381e+00 2.792201381e+00 1.187382862e+01 1.187382862e+01 2.86 4.638542347e+00 4.638542347e+00 9.058157980e+00 9.058157980e+00 2.612732093e+00 2.612732093e+00 1.117905675e+01 1.117905675e+01 2.88 4.292842427e+00 4.292842427e+00 8.496876411e+00 8.496876411e+00 2.443091338e+00 2.443091338e+00 1.051988459e+01 1.051988459e+01 2.90 3.966856368e+00 3.966856368e+00 7.964512453e+00 7.964512453e+00 2.282615969e+00 2.282615969e+00 9.894552674e+00 9.894552674e+00 2.92 3.659673512e+00 3.659673512e+00 7.459402489e+00 7.459402489e+00 2.130691678e+00 2.130691678e+00 9.301092938e+00 9.301092938e+00 2.94 3.370402966e+00 3.370402966e+00 6.979986586e+00 6.979986586e+00 1.986751439e+00 1.986751439e+00 8.738139032e+00 8.738139032e+00 2.96 3.098173171e+00 3.098173171e+00 6.524805386e+00 6.524805386e+00 1.850273748e+00 1.850273748e+00 8.204186167e+00 8.204186167e+00 2.98 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