# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlS3CuS # 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 4.008438840e+02 nan nan 0.92 3.667041369e+02 nan nan 0.94 3.358007751e+02 nan nan 0.96 3.077963525e+02 nan nan 0.98 2.823827643e+02 3.266689375e+02 nan 1.00 2.592824827e+02 3.009476658e+02 nan 1.02 2.382756934e+02 2.772442263e+02 3.839034218e+02 1.04 2.193706751e+02 2.560799882e+02 3.516028033e+02 1.06 2.023304181e+02 2.372353314e+02 3.230163738e+02 1.08 1.868933073e+02 2.203529284e+02 2.976159162e+02 1.10 1.728416567e+02 2.051332271e+02 2.749457486e+02 1.12 1.599946805e+02 1.913265274e+02 2.546155014e+02 1.14 1.482022800e+02 1.787255150e+02 2.362924595e+02 1.16 1.373397315e+02 1.671586810e+02 2.196943426e+02 1.18 1.273031882e+02 1.564845877e+02 2.045826528e+02 1.20 1.180058967e+02 1.465869025e+02 1.907566244e+02 1.22 1.093750375e+02 1.373701247e+02 1.780477857e+02 1.24 1.013491073e+02 1.287559407e+02 1.663151349e+02 1.26 9.387576240e+01 1.206801291e+02 1.554408899e+02 1.28 8.691005477e+01 1.130899502e+02 1.453267776e+02 1.30 8.041300049e+01 1.059419613e+02 1.358908242e+02 1.32 7.435042353e+01 9.920019488e+01 1.270645908e+02 1.34 6.869203039e+01 9.283465367e+01 1.187908146e+02 1.36 6.341067372e+01 8.682007438e+01 1.110214096e+02 1.38 5.848177109e+01 8.113491905e+01 1.037157801e+02 1.40 5.388284944e+01 7.576056025e+01 9.683941102e+01 1.42 4.959319077e+01 7.068062774e+01 9.036269751e+01 1.44 4.559355868e+01 6.588048960e+01 8.425997807e+01 1.46 4.186598861e+01 6.134684557e+01 7.850874502e+01 1.48 3.839362807e+01 5.706741176e+01 7.308900300e+01 1.50 3.516061556e+01 5.303068022e+01 6.798275322e+01 1.52 3.215198868e+01 4.922573912e+01 6.317358305e+01 1.54 2.935361460e+01 4.564214113e+01 5.864634260e+01 1.56 2.675213668e+01 4.226981018e+01 5.438689335e+01 1.58 2.433493281e+01 3.909897818e+01 5.038191547e+01 1.60 2.209008211e+01 3.612014453e+01 4.661876255e+01 1.62 2.000633703e+01 3.332405312e+01 4.308535432e+01 1.64 1.807309908e+01 3.070168191e+01 3.977009938e+01 1.66 1.628039658e+01 2.824424148e+01 3.666184116e+01 1.68 1.461886350e+01 2.594317974e+01 3.374982205e+01 1.70 1.307971857e+01 2.379019025e+01 3.102366072e+01 1.72 1.165474430e+01 2.177722252e+01 2.847333924e+01 1.74 1.033626557e+01 1.989649303e+01 2.608919696e+01 1.76 9.117127724e+00 1.814049567e+01 2.386192893e+01 1.78 7.990674093e+00 1.650201124e+01 2.178258689e+01 1.80 6.950715583e+00 1.497411527e+01 1.984258170e+01 1.82 5.991460806e+00 1.355018410e+01 1.803368583e+01 1.84 5.107446720e+00 1.222389881e+01 1.634803553e+01 1.86 4.293526207e+00 1.098924719e+01 1.477813193e+01 1.88 3.544870450e+00 9.840523657e+00 1.331684078e+01 1.90 2.856946572e+00 8.772327242e+00 1.195739065e+01 1.92 2.225503030e+00 7.779557851e+00 1.069336959e+01 1.94 1.646555719e+00 6.857410849e+00 9.518720072e+00 1.96 1.116374411e+00 6.001370153e+00 8.427732500e+00 1.98 6.314695817e-01 5.207196751e+00 7.415037214e+00 2.00 1.885795820e-01 4.470913032e+00 6.475594607e+00 2.02 -2.153417511e-01 3.788780720e+00 5.604667753e+00 2.04 -5.831371124e-01 3.157269544e+00 4.797779013e+00 2.06 -9.174573014e-01 2.573033139e+00 4.050677325e+00 2.08 -1.220772365e+00 2.032915615e+00 3.359350951e+00 2.10 -1.495382306e+00 1.533954501e+00 2.720034606e+00 2.12 -1.743427334e+00 1.073373113e+00 2.129200623e+00 2.14 -1.966897675e+00 6.485725121e-01 1.583549325e+00 2.16 -2.167642929e+00 2.571232574e-01 1.079998930e+00 2.18 -2.347380983e+00 -1.032428987e-01 6.156752188e-01 2.20 -2.507706478e+00 -4.346413500e-01 1.879010256e-01 2.22 -2.650098851e+00 -7.390428967e-01 -2.058142832e-01 2.24 -2.775929941e+00 -1.018281859e+00 -5.677852149e-01 2.26 -2.886471225e+00 -1.274064118e+00 -9.001605565e-01 2.28 -2.982901611e+00 -1.507977512e+00 -1.204937400e+00 2.30 -3.066315874e+00 -1.721504714e+00 -1.483978988e+00 2.32 -3.137731041e+00 -1.916031371e+00 -1.739025532e+00 2.34 -3.198091880e+00 -2.092852546e+00 -1.971702558e+00 2.36 -3.248263344e+00 -2.253178714e+00 -2.183528663e+00 2.38 -3.289013031e+00 -2.398141366e+00 -2.375922743e+00 2.40 -3.321052764e+00 -2.528798204e+00 -2.550210685e+00 2.42 -3.345049692e+00 -2.646138003e+00 -2.707631609e+00 2.44 -3.361628929e+00 -2.751085141e+00 -2.849343675e+00 2.46 -3.371376038e+00 -2.844503814e+00 -2.976429469e+00 2.48 -3.374839364e+00 -2.927201975e+00 -3.089901033e+00 2.50 -3.372532243e+00 -2.999931373e+00 -3.190704539e+00 2.52 -3.364935068e+00 -3.063381189e+00 -3.279724636e+00 2.54 -3.352497247e+00 -3.118194291e+00 -3.357788512e+00 2.56 -3.335639036e+00 -3.164973903e+00 -3.425669665e+00 2.58 -3.314753278e+00 -3.204286005e+00 -3.484091417e+00 2.60 -3.290207029e+00 -3.236661584e+00 -3.533730200e+00 2.62 -3.262343096e+00 -3.262598740e+00 -3.575218607e+00 2.64 -3.231481485e+00 -3.282564680e+00 -3.609148243e+00 2.66 -3.197920766e+00 -3.296997571e+00 -3.636072385e+00 2.68 -3.161939357e+00 -3.306308292e+00 -3.656508456e+00 2.70 -3.123796733e+00 -3.310882074e+00 -3.670940343e+00 2.72 -3.083734569e+00 -3.311080045e+00 -3.679820555e+00 2.74 -3.041977810e+00 -3.307240673e+00 -3.683572234e+00 2.76 -2.998735689e+00 -3.299681134e+00 -3.682591048e+00 2.78 -2.954202676e+00 -3.288698584e+00 -3.677246935e+00 2.80 -2.908559379e+00 -3.274571365e+00 -3.667885757e+00 2.82 -2.861973390e+00 -3.257560132e+00 -3.654830826e+00 2.84 -2.814600080e+00 -3.237908913e+00 -3.638384343e+00 2.86 -2.766583354e+00 -3.215846113e+00 -3.618828737e+00 2.88 -2.718055619e+00 -3.191583480e+00 -3.596424971e+00 2.90 -2.669134249e+00 -3.165305783e+00 -3.571396900e+00 2.92 -2.619925920e+00 -3.137181525e+00 -3.543947203e+00 2.94 -2.570529544e+00 -3.107369976e+00 -3.514267773e+00 2.96 -2.521036725e+00 -3.076021626e+00 -3.482540272e+00 2.98 -2.471532176e+00 -3.043278599e+00 -3.448936608e+00 3.00 -2.422094124e+00 -3.009275055e+00 -3.413619404e+00 3.02 -2.372794684e+00 -2.974137563e+00 -3.376742433e+00 3.04 -2.323700217e+00 -2.937985467e+00 -3.338451043e+00 3.06 -2.274871677e+00 -2.900931231e+00 -3.298882550e+00 3.08 -2.226364922e+00 -2.863080771e+00 -3.258166629e+00 3.10 -2.178231030e+00 -2.824533770e+00 -3.216425668e+00 3.12 -2.130516579e+00 -2.785383985e+00 -3.173775123e+00 3.14 -2.083263925e+00 -2.745719530e+00 -3.130323846e+00 3.16 -2.036511460e+00 -2.705623160e+00 -3.086174401e+00 3.18 -1.990293856e+00 -2.665172530e+00 -3.041423366e+00 3.20 -1.944642298e+00 -2.624440446e+00 -2.996161621e+00 3.22 -1.899584703e+00 -2.583495114e+00 -2.950474626e+00 3.24 -1.855145926e+00 -2.542400362e+00 -2.904442678e+00 3.26 -1.811347960e+00 -2.501215864e+00 -2.858141166e+00 3.28 -1.768210117e+00 -2.459997349e+00 -2.811640808e+00 3.30 -1.725749205e+00 -2.418796803e+00 -2.765007883e+00 3.32 -1.683979697e+00 -2.377662658e+00 -2.718304446e+00 3.34 -1.642913883e+00 -2.336639978e+00 -2.671588536e+00 3.36 -1.602562020e+00 -2.295770630e+00 -2.624914382e+00 3.38 -1.562932471e+00 -2.255093451e+00 -2.578334021e+00 3.40 -1.524031839e+00 -2.214644410e+00 -2.531904405e+00 3.42 -1.485865089e+00 -2.174456756e+00 -2.485690482e+00 3.44 -1.448435667e+00 -2.134561163e+00 -2.439762950e+00 3.46 -1.411745609e+00 -2.094985869e+00 -2.394191714e+00 3.48 -1.375795649e+00 -2.055756807e+00 -2.349031354e+00 3.50 -1.340585312e+00 -2.016897728e+00 -2.304293677e+00 3.52 -1.306113013e+00 -1.978430325e+00 -2.259901458e+00 3.54 -1.272376139e+00 -1.940374340e+00 -2.215633427e+00 3.56 -1.239371135e+00 -1.902747680e+00 -2.171629415e+00 3.58 -1.207093581e+00 -1.865566514e+00 -2.128060488e+00 3.60 -1.175538260e+00 -1.828845374e+00 -2.084947736e+00 3.62 -1.144699235e+00 -1.792597248e+00 -2.042310333e+00 3.64 -1.114569907e+00 -1.756833671e+00 -2.000165648e+00 3.66 -1.085143075e+00 -1.721564806e+00 -1.958529338e+00 3.68 -1.056410998e+00 -1.686799527e+00 -1.917415444e+00 3.70 -1.028365443e+00 -1.652545497e+00 -1.876836483e+00 3.72 -1.000997740e+00 -1.618809238e+00 -1.836803533e+00 3.74 -9.742988223e-01 -1.585596202e+00 -1.797326315e+00 3.76 -9.482592770e-01 -1.552910838e+00 -1.758413271e+00 3.78 -9.228693815e-01 -1.520756653e+00 -1.720071641e+00 3.80 -8.981191439e-01 -1.489136272e+00 -1.682307528e+00 3.82 -8.739983384e-01 -1.458051495e+00 -1.645125973e+00 3.84 -8.504965386e-01 -1.427503353e+00 -1.608531014e+00 3.86 -8.276031492e-01 -1.397492153e+00 -1.572525750e+00 3.88 -8.053079644e-01 -1.368017532e+00 -1.537112398e+00 3.90 -7.837136370e-01 -1.339078502e+00 -1.502292350e+00 3.92 -7.635032116e-01 -1.310673492e+00 -1.468066225e+00 3.94 -7.460432421e-01 -1.282800390e+00 -1.434433917e+00 3.96 -7.329355028e-01 -1.255456582e+00 -1.401394648e+00 3.98 -7.248291081e-01 -1.228638991e+00 -1.368947010e+00 4.00 -7.192607459e-01 -1.202344110e+00 -1.337089005e+00 4.02 -7.084969290e-01 -1.176568034e+00 -1.305818095e+00 4.04 -6.823000575e-01 -1.151306498e+00 -1.275131230e+00 4.06 -6.461776856e-01 -1.126554897e+00 -1.245024895e+00 4.08 -6.272012470e-01 -1.102308324e+00 -1.215495137e+00 4.10 -6.119340882e-01 -1.078561590e+00 -1.186537603e+00 4.12 -5.969424256e-01 -1.055311443e+00 -1.158147571e+00 4.14 -5.823202898e-01 -1.032654917e+00 -1.130319977e+00 4.16 -5.680597133e-01 -1.011024691e+00 -1.103049448e+00 4.18 -5.541528200e-01 -9.912383818e-01 -1.076330323e+00 4.20 -5.405918302e-01 -9.744339094e-01 -1.050156684e+00 4.22 -5.273690642e-01 -9.618894492e-01 -1.024522375e+00 4.24 -5.144769457e-01 -9.546705491e-01 -9.994210304e-01 4.26 -5.019178160e-01 -9.530982246e-01 -9.748460900e-01 4.28 -4.898669675e-01 -9.561211116e-01 -9.507908238e-01 4.30 -4.788911846e-01 -9.606311628e-01 -9.272483493e-01 4.32 -4.699367681e-01 -9.601751306e-01 -9.042116501e-01 4.34 -4.641416062e-01 -9.456967198e-01 -8.816735921e-01 4.36 -4.623543205e-01 -9.285222903e-01 -8.596269407e-01 4.38 -4.642152751e-01 -9.117127745e-01 -8.380643745e-01 4.40 -4.667626123e-01 -8.952620572e-01 -8.169785005e-01 4.42 -4.628839928e-01 -8.791640124e-01 -7.963618669e-01 4.44 -4.410391179e-01 -8.634125115e-01 -7.762069758e-01 4.46 -3.924498329e-01 -8.480014305e-01 -7.565062948e-01 4.48 -3.622376689e-01 -8.329246573e-01 -7.372522679e-01 4.50 -3.562240392e-01 -8.181760981e-01 -7.184373260e-01 4.52 -3.503036326e-01 -8.037496833e-01 -7.000538966e-01 4.54 -3.444756027e-01 -7.896393730e-01 -6.820944123e-01 4.56 -3.387390715e-01 -7.758391623e-01 -6.645513198e-01 4.58 -3.330931322e-01 -7.623430864e-01 -6.474170872e-01 4.60 -3.275368523e-01 -7.491452243e-01 -6.306842117e-01 4.62 -3.220692762e-01 -7.362397035e-01 -6.143452261e-01 4.64 -3.166894278e-01 -7.236207034e-01 -5.983927051e-01 4.66 -3.113963130e-01 -7.112824589e-01 -5.828192710e-01 4.68 -3.061889217e-01 -6.992192633e-01 -5.676175996e-01 4.70 -3.010662303e-01 -6.874254716e-01 -5.527804243e-01 4.72 -2.960272032e-01 -6.758955023e-01 -5.383005415e-01 4.74 -2.910707949e-01 -6.646238406e-01 -5.241708140e-01 4.76 -2.861900015e-01 -6.536037061e-01 -5.103918722e-01 4.78 -2.812633147e-01 -6.428042557e-01 -4.971177188e-01 4.80 -2.759097402e-01 -6.321432048e-01 -4.848693761e-01 4.82 -2.694889329e-01 -6.214606364e-01 -4.745242944e-01 4.84 -2.611183343e-01 -6.103800807e-01 -4.671089276e-01 4.86 -2.496774376e-01 -5.979278655e-01 -4.632488497e-01 4.88 -2.337976609e-01 -5.817770789e-01 -4.620773419e-01 4.90 -2.118538615e-01 -5.570504248e-01 -4.594724399e-01 4.92 -1.820230812e-01 -5.148619277e-01 -4.457681236e-01 4.94 -1.426021344e-01 -4.414413358e-01 -4.038437598e-01 4.96 -9.311056565e-02 -3.204842637e-01 -3.105614413e-01 4.98 -3.779950491e-02 -1.472821040e-01 -1.513225451e-01 5.00 -4.782227236e-23 -1.119764740e-22 -9.892818094e-23 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 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