# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Zr-Ag # implementation = 2009--Kang-K-H--Zr-Ag--LAMMPS--ipr1 # composition = AgZr3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 3.559012519e+02 nan nan 0.92 3.391698005e+02 nan nan 0.94 3.230802348e+02 nan nan 0.96 3.076167712e+02 nan nan 0.98 2.927632372e+02 3.451542293e+02 nan 1.00 2.785031715e+02 3.298984621e+02 nan 1.02 2.648199128e+02 3.152064679e+02 2.880145990e+02 1.04 2.516966803e+02 3.010634724e+02 2.767512299e+02 1.06 2.391166445e+02 2.874546050e+02 2.658242739e+02 1.08 2.270629914e+02 2.743649544e+02 2.552287479e+02 1.10 2.155189780e+02 2.617796185e+02 2.449593941e+02 1.12 2.044679824e+02 2.496837487e+02 2.350107157e+02 1.14 1.938935474e+02 2.380625899e+02 2.253770107e+02 1.16 1.837794185e+02 2.269015151e+02 2.160524013e+02 1.18 1.741095770e+02 2.161860563e+02 2.070308613e+02 1.20 1.648682689e+02 2.059019316e+02 1.983062404e+02 1.22 1.560400290e+02 1.960350689e+02 1.898722871e+02 1.24 1.476097016e+02 1.865716258e+02 1.817226691e+02 1.26 1.395624581e+02 1.774980080e+02 1.738509918e+02 1.28 1.318838109e+02 1.688008831e+02 1.662508163e+02 1.30 1.245596251e+02 1.604671939e+02 1.589156745e+02 1.32 1.175761270e+02 1.524841684e+02 1.518390845e+02 1.34 1.109199115e+02 1.448393280e+02 1.450145637e+02 1.36 1.045779459e+02 1.375204940e+02 1.384356414e+02 1.38 9.853757352e+01 1.305157930e+02 1.320958703e+02 1.40 9.278651446e+01 1.238136597e+02 1.259888369e+02 1.42 8.731286559e+01 1.174028396e+02 1.201081719e+02 1.44 8.210509905e+01 1.112723895e+02 1.144475583e+02 1.46 7.715205963e+01 1.054116778e+02 1.090007405e+02 1.48 7.244296125e+01 9.981038320e+01 1.037615313e+02 1.50 6.796738246e+01 9.445849315e+01 9.872381885e+01 1.52 6.371526126e+01 8.934630096e+01 9.388157314e+01 1.54 5.967688925e+01 8.446440266e+01 8.922885148e+01 1.56 5.584290526e+01 7.980369324e+01 8.475980361e+01 1.58 5.220428842e+01 7.535536224e+01 8.046867629e+01 1.60 4.875235095e+01 7.111088907e+01 7.634981728e+01 1.62 4.547873053e+01 6.706203784e+01 7.239767891e+01 1.64 4.237538248e+01 6.320085194e+01 6.860682115e+01 1.66 3.943457167e+01 5.951964834e+01 6.497191424e+01 1.68 3.664886433e+01 5.601101167e+01 6.148774092e+01 1.70 3.401111972e+01 5.266778808e+01 5.814919822e+01 1.72 3.151448174e+01 4.948307906e+01 5.495129895e+01 1.74 2.915237051e+01 4.645023506e+01 5.188917276e+01 1.76 2.691847398e+01 4.356284904e+01 4.895806695e+01 1.78 2.480673948e+01 4.081475006e+01 4.615334690e+01 1.80 2.281136543e+01 3.819999674e+01 4.347049626e+01 1.82 2.092679309e+01 3.571287077e+01 4.090511686e+01 1.84 1.914769836e+01 3.334787046e+01 3.845292839e+01 1.86 1.746898377e+01 3.109970427e+01 3.610976780e+01 1.88 1.588577055e+01 2.896328446e+01 3.387158857e+01 1.90 1.439339085e+01 2.693372072e+01 3.173445969e+01 1.92 1.298738015e+01 2.500631398e+01 2.969456458e+01 1.94 1.166346975e+01 2.317655022e+01 2.774819973e+01 1.96 1.041757950e+01 2.144009443e+01 2.589177328e+01 1.98 9.245810704e+00 1.979278466e+01 2.412180347e+01 2.00 8.144439139e+00 1.823062617e+01 2.243491687e+01 2.02 7.109908336e+00 1.674978575e+01 2.082784669e+01 2.04 6.138822991e+00 1.534658607e+01 1.929743082e+01 2.06 5.227942589e+00 1.401750024e+01 1.784060990e+01 2.08 4.374175204e+00 1.275914649e+01 1.645442528e+01 2.10 3.574571495e+00 1.156828292e+01 1.513601695e+01 2.12 2.826318889e+00 1.044180245e+01 1.388262139e+01 2.14 2.126735941e+00 9.376727891e+00 1.269156941e+01 2.16 1.473266889e+00 8.370207112e+00 1.156028394e+01 2.18 8.634763842e-01 7.419508401e+00 1.048627784e+01 2.20 2.950444093e-01 6.522015913e+00 9.467151612e+00 2.22 -2.342386385e-01 5.675225276e+00 8.500591207e+00 2.24 -7.264766781e-01 4.876739329e+00 7.584365747e+00 2.26 -1.183672514e+00 4.124263980e+00 6.716325294e+00 2.28 -1.607732232e+00 3.415604208e+00 5.894398613e+00 2.30 -2.000469438e+00 2.748660186e+00 5.116590960e+00 2.32 -2.363609333e+00 2.121423529e+00 4.380981871e+00 2.34 -2.698792630e+00 1.531973671e+00 3.685722983e+00 2.36 -3.007579334e+00 9.784743660e-01 3.029035886e+00 2.38 -3.291452354e+00 4.591702937e-01 2.409209983e+00 2.40 -3.551820988e+00 -2.761619648e-02 1.824600404e+00 2.42 -3.790024265e+00 -4.834882442e-01 1.273625936e+00 2.44 -4.007334151e+00 -9.099775196e-01 7.547669913e-01 2.46 -4.204958620e+00 -1.308547151e+00 2.665636251e-01 2.48 -4.384044614e+00 -1.680594555e+00 -1.923864282e-01 2.50 -4.545680862e+00 -2.027454162e+00 -6.234296655e-01 2.52 -4.690900593e+00 -2.350400031e+00 -1.027858684e+00 2.54 -4.820684135e+00 -2.650648383e+00 -1.406914020e+00 2.56 -4.935961397e+00 -2.929360027e+00 -1.761785932e+00 2.58 -5.037614250e+00 -3.187642698e+00 -2.093616148e+00 2.60 -5.126478805e+00 -3.426553311e+00 -2.403499573e+00 2.62 -5.203347590e+00 -3.647100116e+00 -2.692485940e+00 2.64 -5.268971638e+00 -3.850244785e+00 -2.961581433e+00 2.66 -5.324062476e+00 -4.036904406e+00 -3.211750254e+00 2.68 -5.369294029e+00 -4.207953402e+00 -3.443916156e+00 2.70 -5.405304443e+00 -4.364225376e+00 -3.658963923e+00 2.72 -5.432697822e+00 -4.506514884e+00 -3.857740821e+00 2.74 -5.452045889e+00 -4.635579130e+00 -4.041057987e+00 2.76 -5.463889573e+00 -4.752139600e+00 -4.209691799e+00 2.78 -5.468740521e+00 -4.856883629e+00 -4.364385184e+00 2.80 -5.467082544e+00 -4.950465897e+00 -4.505848898e+00 2.82 -5.459372995e+00 -5.033509880e+00 -4.634762762e+00 2.84 -5.446044086e+00 -5.106609218e+00 -4.751776857e+00 2.86 -5.427504139e+00 -5.170329052e+00 -4.857512682e+00 2.88 -5.404138786e+00 -5.225207285e+00 -4.952564275e+00 2.90 -5.376312108e+00 -5.271755802e+00 -5.037499292e+00 2.92 -5.344367719e+00 -5.310461635e+00 -5.112860059e+00 2.94 -5.308629807e+00 -5.341788081e+00 -5.179164575e+00 2.96 -5.269404118e+00 -5.366175771e+00 -5.236907493e+00 2.98 -5.226978895e+00 -5.384043692e+00 -5.286561062e+00 3.00 -5.181625774e+00 -5.395790173e+00 -5.328576031e+00 3.02 -5.133600641e+00 -5.401793822e+00 -5.363382529e+00 3.04 -5.083144437e+00 -5.402414421e+00 -5.391390910e+00 3.06 -5.030483932e+00 -5.397993794e+00 -5.412992568e+00 3.08 -4.975832466e+00 -5.388856622e+00 -5.428560717e+00 3.10 -4.919390642e+00 -5.375311239e+00 -5.438451156e+00 3.12 -4.861346993e+00 -5.357650378e+00 -5.443002989e+00 3.14 -4.801878619e+00 -5.336151897e+00 -5.442539330e+00 3.16 -4.741151785e+00 -5.311079465e+00 -5.437367977e+00 3.18 -4.679322493e+00 -5.282683222e+00 -5.427782061e+00 3.20 -4.616537033e+00 -5.251200412e+00 -5.414060669e+00 3.22 -4.552932491e+00 -5.216855980e+00 -5.396469448e+00 3.24 -4.488637249e+00 -5.179863153e+00 -5.375261178e+00 3.26 -4.423771448e+00 -5.140423988e+00 -5.350676332e+00 3.28 -4.358447431e+00 -5.098729896e+00 -5.322943604e+00 3.30 -4.292770169e+00 -5.054962149e+00 -5.292280423e+00 3.32 -4.226837659e+00 -5.009292356e+00 -5.258893449e+00 3.34 -4.160741305e+00 -4.961882923e+00 -5.222979038e+00 3.36 -4.094566278e+00 -4.912887492e+00 -5.184723701e+00 3.38 -4.028391862e+00 -4.862451359e+00 -5.144304541e+00 3.40 -3.962291778e+00 -4.810711871e+00 -5.101889663e+00 3.42 -3.896334490e+00 -4.757798812e+00 -5.057638583e+00 3.44 -3.830583503e+00 -4.703834762e+00 -5.011702609e+00 3.46 -3.765097640e+00 -4.648935449e+00 -4.964225207e+00 3.48 -3.699931303e+00 -4.593210079e+00 -4.915342361e+00 3.50 -3.635134728e+00 -4.536761652e+00 -4.865182908e+00 3.52 -3.570754218e+00 -4.479687266e+00 -4.813868861e+00 3.54 -3.506832371e+00 -4.422078403e+00 -4.761515726e+00 3.56 -3.443408292e+00 -4.364021207e+00 -4.708232793e+00 3.58 -3.380517796e+00 -4.305596745e+00 -4.654123429e+00 3.60 -3.318193599e+00 -4.246881256e+00 -4.599285349e+00 3.62 -3.256465503e+00 -4.187946395e+00 -4.543810874e+00 3.64 -3.195360561e+00 -4.128859454e+00 -4.487787189e+00 3.66 -3.134903248e+00 -4.069683584e+00 -4.431296577e+00 3.68 -3.075115610e+00 -4.010478000e+00 -4.374416653e+00 3.70 -3.016017414e+00 -3.951298181e+00 -4.317220584e+00 3.72 -2.957626284e+00 -3.892196056e+00 -4.259777295e+00 3.74 -2.899957832e+00 -3.833220182e+00 -4.202151676e+00 3.76 -2.843025784e+00 -3.774415921e+00 -4.144404771e+00 3.78 -2.786842096e+00 -3.715825597e+00 -4.086593964e+00 3.80 -2.731417067e+00 -3.657488654e+00 -4.028773154e+00 3.82 -2.676759441e+00 -3.599441805e+00 -3.970992923e+00 3.84 -2.622876509e+00 -3.541719171e+00 -3.913300701e+00 3.86 -2.569774202e+00 -3.484352418e+00 -3.855740914e+00 3.88 -2.517457181e+00 -3.427370882e+00 -3.798355134e+00 3.90 -2.465928918e+00 -3.370801693e+00 -3.741182220e+00 3.92 -2.415191780e+00 -3.314669891e+00 -3.684258451e+00 3.94 -2.365247100e+00 -3.258998538e+00 -3.627617655e+00 3.96 -2.316095251e+00 -3.203808819e+00 -3.571291330e+00 3.98 -2.267735708e+00 -3.149120147e+00 -3.515308765e+00 4.00 -2.220167119e+00 -3.094950256e+00 -3.459697143e+00 4.02 -2.171172081e+00 -3.041315292e+00 -3.404481659e+00 4.04 -2.088709580e+00 -2.988229902e+00 -3.349685612e+00 4.06 -1.845186580e+00 -2.935707312e+00 -3.295330507e+00 4.08 -9.886262903e-01 -2.883759409e+00 -3.241436146e+00 4.10 -9.307065305e-01 -2.832396815e+00 -3.188020718e+00 4.12 -9.062626219e-01 -2.781628955e+00 -3.135100881e+00 4.14 -8.823788092e-01 -2.731464130e+00 -3.082691843e+00 4.16 -8.590440693e-01 -2.681909574e+00 -3.030807441e+00 4.18 -8.362474927e-01 -2.632971523e+00 -2.979460209e+00 4.20 -8.139782920e-01 -2.584655265e+00 -2.928661454e+00 4.22 -7.922258103e-01 -2.536965202e+00 -2.878421318e+00 4.24 -7.709795276e-01 -2.489904898e+00 -2.828748843e+00 4.26 -7.502290664e-01 -2.443030166e+00 -2.779652030e+00 4.28 -7.299641968e-01 -2.387172907e+00 -2.731137898e+00 4.30 -7.101748405e-01 -2.291545978e+00 -2.683212539e+00 4.32 -6.908510741e-01 -2.114770073e+00 -2.635881167e+00 4.34 -6.719831316e-01 -2.024507912e+00 -2.589148173e+00 4.36 -6.535614066e-01 -1.987353991e+00 -2.543017167e+00 4.38 -6.355764538e-01 -1.950699246e+00 -2.497491026e+00 4.40 -6.185240813e-01 -1.914543264e+00 -2.452571936e+00 4.42 -6.116766331e-01 -1.878885260e+00 -2.408261433e+00 4.44 -6.337252957e-01 -1.843724100e+00 -2.364560441e+00 4.46 -5.888721616e-01 -1.809058323e+00 -2.321469312e+00 4.48 -4.703445216e-01 -1.774886161e+00 -2.278987856e+00 4.50 -4.621049647e-01 -1.741205564e+00 -2.237115379e+00 4.52 -4.539870888e-01 -1.708014213e+00 -2.195850711e+00 4.54 -4.459902653e-01 -1.675309545e+00 -2.155192239e+00 4.56 -4.381138073e-01 -1.643088763e+00 -2.115137936e+00 4.58 -4.303569729e-01 -1.611348860e+00 -2.075685385e+00 4.60 -4.227189693e-01 -1.580086628e+00 -2.036831808e+00 4.62 -4.151989559e-01 -1.549298676e+00 -1.998574089e+00 4.64 -4.077960477e-01 -1.518981446e+00 -1.960908799e+00 4.66 -4.005093186e-01 -1.489131223e+00 -1.923832215e+00 4.68 -3.933378040e-01 -1.459744147e+00 -1.887340344e+00 4.70 -3.862805041e-01 -1.430816228e+00 -1.851428943e+00 4.72 -3.793363865e-01 -1.402343357e+00 -1.816093536e+00 4.74 -3.725043887e-01 -1.374321314e+00 -1.781329433e+00 4.76 -3.657834207e-01 -1.346745780e+00 -1.747131747e+00 4.78 -3.591723673e-01 -1.319612346e+00 -1.713495410e+00 4.80 -3.526700905e-01 -1.292916523e+00 -1.680415189e+00 4.82 -3.462754315e-01 -1.266653751e+00 -1.647885699e+00 4.84 -3.399872129e-01 -1.240819404e+00 -1.615901419e+00 4.86 -3.338042404e-01 -1.215408801e+00 -1.584456702e+00 4.88 -3.277253052e-01 -1.190417211e+00 -1.553545790e+00 4.90 -3.217491851e-01 -1.165839861e+00 -1.523162825e+00 4.92 -3.150782765e-01 -1.139588769e+00 -1.491036384e+00 4.94 -2.976927344e-01 -1.085156712e+00 -1.428051482e+00 4.96 -2.444564227e-01 -9.288824129e-01 -1.247316850e+00 4.98 -1.281027551e-01 -5.445457875e-01 -7.655189591e-01 5.00 -2.843444620e-22 -8.657839914e-22 -9.068100090e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 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