# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb3Ta # 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 2024-03-01 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 2.858018812e+02 nan nan 1.06 2.702293064e+02 nan nan 1.08 2.554100864e+02 nan nan 1.10 2.413100898e+02 nan nan 1.12 2.278966681e+02 3.021770313e+02 nan 1.14 2.151385930e+02 2.869935104e+02 nan 1.16 2.030059964e+02 2.724899279e+02 2.725100081e+02 1.18 1.914703131e+02 2.586376899e+02 2.592755563e+02 1.20 1.805042256e+02 2.454093588e+02 2.466107705e+02 1.22 1.700816111e+02 2.327786074e+02 2.344926716e+02 1.24 1.601774910e+02 2.207201757e+02 2.228991713e+02 1.26 1.507679823e+02 2.092098281e+02 2.118090387e+02 1.28 1.418302513e+02 1.982243138e+02 2.012018678e+02 1.30 1.333424684e+02 1.877413269e+02 1.910580464e+02 1.32 1.252837660e+02 1.777394702e+02 1.813587257e+02 1.34 1.176341972e+02 1.681982182e+02 1.720857917e+02 1.36 1.103746964e+02 1.590978832e+02 1.632218372e+02 1.38 1.034870421e+02 1.504195819e+02 1.547501351e+02 1.40 9.695382029e+01 1.421452037e+02 1.466546122e+02 1.42 9.075839031e+01 1.342573796e+02 1.389198248e+02 1.44 8.488485145e+01 1.267394531e+02 1.315309344e+02 1.46 7.931801139e+01 1.195754520e+02 1.244736850e+02 1.48 7.404335566e+01 1.127500607e+02 1.177343805e+02 1.50 6.904701855e+01 1.062485942e+02 1.112998639e+02 1.52 6.431575518e+01 1.000569734e+02 1.051574961e+02 1.54 5.983691475e+01 9.416170026e+01 9.929513658e+01 1.56 5.559841488e+01 8.854983501e+01 9.370112433e+01 1.58 5.158871710e+01 8.320897375e+01 8.836425928e+01 1.60 4.779680327e+01 7.812722693e+01 8.327378481e+01 1.62 4.421215309e+01 7.329319883e+01 7.841937077e+01 1.64 4.082472249e+01 6.869596771e+01 7.379109708e+01 1.66 3.762492294e+01 6.432506679e+01 6.937943804e+01 1.68 3.460360168e+01 6.017046598e+01 6.517524716e+01 1.70 3.175202273e+01 5.622255435e+01 6.116974260e+01 1.72 2.906184870e+01 5.247212318e+01 5.735449314e+01 1.74 2.652512345e+01 4.891034983e+01 5.372140468e+01 1.76 2.413425534e+01 4.552878209e+01 5.026270724e+01 1.78 2.188200135e+01 4.231932329e+01 4.697094246e+01 1.80 1.976145176e+01 3.927421787e+01 4.383895158e+01 1.82 1.776601554e+01 3.638603760e+01 4.085986385e+01 1.84 1.588940631e+01 3.364766829e+01 3.802708540e+01 1.86 1.412562894e+01 3.105229709e+01 3.533428848e+01 1.88 1.246896672e+01 2.859340022e+01 3.277540118e+01 1.90 1.091396906e+01 2.626473122e+01 3.034459752e+01 1.92 9.455439705e+00 2.406030967e+01 2.803628783e+01 1.94 8.088425483e+00 2.197441031e+01 2.584510962e+01 1.96 6.808205513e+00 2.000155270e+01 2.376591871e+01 1.98 5.610280880e+00 1.813649114e+01 2.179378071e+01 2.00 4.490364759e+00 1.637420509e+01 1.992396288e+01 2.02 3.444372958e+00 1.470988999e+01 1.815192619e+01 2.04 2.468414865e+00 1.313894832e+01 1.647331780e+01 2.06 1.558784786e+00 1.165698117e+01 1.488396373e+01 2.08 7.119536618e-01 1.025978002e+01 1.337986188e+01 2.10 -7.543886588e-02 8.943318952e+00 1.195717525e+01 2.12 -8.065920427e-01 7.703747052e+00 1.061222549e+01 2.14 -1.484551260e+00 6.537381240e+00 9.341486605e+00 2.16 -2.112215000e+00 5.440699301e+00 8.141579019e+00 2.18 -2.692341484e+00 4.410333233e+00 7.009263743e+00 2.20 -3.227555024e+00 3.443062846e+00 5.941436847e+00 2.22 -3.720352107e+00 2.535809625e+00 4.935124109e+00 2.24 -4.173107209e+00 1.685630835e+00 3.987475882e+00 2.26 -4.588078355e+00 8.897138639e-01 3.095762149e+00 2.28 -4.967412442e+00 1.453707953e-01 2.257367774e+00 2.30 -5.313150326e+00 -5.499668056e-01 1.469787925e+00 2.32 -5.627231684e+00 -1.198752893e+00 7.306236865e-01 2.34 -5.911499666e+00 -1.803331739e+00 3.757783055e-02 2.36 -6.167705346e+00 -2.365942542e+00 -6.115492484e-01 2.38 -6.397511970e+00 -2.888723845e+00 -1.218863439e+00 2.40 -6.602499022e+00 -3.373717779e+00 -1.786380672e+00 2.42 -6.784166111e+00 -3.822874130e+00 -2.316030529e+00 2.44 -6.943936685e+00 -4.238054248e+00 -2.809659720e+00 2.46 -7.083161580e+00 -4.621034789e+00 -3.269035419e+00 2.48 -7.203122414e+00 -4.973511313e+00 -3.695848476e+00 2.50 -7.305034832e+00 -5.297101731e+00 -4.091716499e+00 2.52 -7.390051598e+00 -5.593349610e+00 -4.458186826e+00 2.54 -7.459265563e+00 -5.863727351e+00 -4.796739372e+00 2.56 -7.513712491e+00 -6.109639229e+00 -5.108789370e+00 2.58 -7.554373759e+00 -6.332424311e+00 -5.395690008e+00 2.60 -7.582178945e+00 -6.533359260e+00 -5.658734957e+00 2.62 -7.598008288e+00 -6.713661016e+00 -5.899160807e+00 2.64 -7.602695047e+00 -6.874489371e+00 -6.118149406e+00 2.66 -7.597027751e+00 -7.016949442e+00 -6.316830106e+00 2.68 -7.581752346e+00 -7.142094034e+00 -6.496281921e+00 2.70 -7.557574247e+00 -7.250925910e+00 -6.657535605e+00 2.72 -7.525160297e+00 -7.344399971e+00 -6.801575647e+00 2.74 -7.485140637e+00 -7.423425341e+00 -6.929342181e+00 2.76 -7.438110495e+00 -7.488867364e+00 -7.041732835e+00 2.78 -7.384631882e+00 -7.541549526e+00 -7.139604491e+00 2.80 -7.325235228e+00 -7.582255289e+00 -7.223774990e+00 2.82 -7.260420930e+00 -7.611729856e+00 -7.295024763e+00 2.84 -7.190660831e+00 -7.630681855e+00 -7.354098396e+00 2.86 -7.116399639e+00 -7.639784962e+00 -7.401706139e+00 2.88 -7.038056273e+00 -7.639679444e+00 -7.438525351e+00 2.90 -6.956025150e+00 -7.630973654e+00 -7.465201888e+00 2.92 -6.870677412e+00 -7.614245445e+00 -7.482351440e+00 2.94 -6.782362098e+00 -7.590043541e+00 -7.490560810e+00 2.96 -6.691407258e+00 -7.558888837e+00 -7.490389146e+00 2.98 -6.598120831e+00 -7.521275656e+00 -7.482369121e+00 3.00 -6.502791850e+00 -7.477672944e+00 -7.467008067e+00 3.02 -6.405692587e+00 -7.428525420e+00 -7.444789065e+00 3.04 -6.307076694e+00 -7.374254674e+00 -7.416171993e+00 3.06 -6.207182301e+00 -7.315260222e+00 -7.381594524e+00 3.08 -6.106232234e+00 -7.251920510e+00 -7.341473095e+00 3.10 -6.004434820e+00 -7.184593885e+00 -7.296203829e+00 3.12 -5.901984647e+00 -7.113619515e+00 -7.246163424e+00 3.14 -5.799063286e+00 -7.039318274e+00 -7.191710003e+00 3.16 -5.695839951e+00 -6.961993594e+00 -7.133183935e+00 3.18 -5.592463095e+00 -6.881932266e+00 -7.070908616e+00 3.20 -5.489044098e+00 -6.799405226e+00 -7.005191223e+00 3.22 -5.385805422e+00 -6.714668290e+00 -6.936323437e+00 3.24 -5.282845867e+00 -6.627962868e+00 -6.864582134e+00 3.26 -5.180267575e+00 -6.539516643e+00 -6.790230054e+00 3.28 -5.078178608e+00 -6.449544221e+00 -6.713516430e+00 3.30 -4.976678698e+00 -6.358247753e+00 -6.634677609e+00 3.32 -4.875859707e+00 -6.265817531e+00 -6.553937632e+00 3.34 -4.775806075e+00 -6.172432554e+00 -6.471508796e+00 3.36 -4.676595239e+00 -6.078261076e+00 -6.387592196e+00 3.38 -4.578298034e+00 -5.983461124e+00 -6.302378239e+00 3.40 -4.480979073e+00 -5.888180996e+00 -6.216047141e+00 3.42 -4.384697113e+00 -5.792559737e+00 -6.128769397e+00 3.44 -4.289505392e+00 -5.696727592e+00 -6.040706241e+00 3.46 -4.195451965e+00 -5.600806442e+00 -5.952010075e+00 3.48 -4.102580008e+00 -5.504910220e+00 -5.862824891e+00 3.50 -4.010928115e+00 -5.409145305e+00 -5.773286666e+00 3.52 -3.920530581e+00 -5.313610903e+00 -5.683523744e+00 3.54 -3.831417666e+00 -5.218399408e+00 -5.593657202e+00 3.56 -3.743615846e+00 -5.123596749e+00 -5.503801198e+00 3.58 -3.657148059e+00 -5.029282719e+00 -5.414063305e+00 3.60 -3.572033926e+00 -4.935531291e+00 -5.324544827e+00 3.62 -3.488289973e+00 -4.842410748e+00 -5.235341107e+00 3.64 -3.405929830e+00 -4.749948939e+00 -5.146541810e+00 3.66 -3.324964431e+00 -4.658044274e+00 -5.058231205e+00 3.68 -3.245402196e+00 -4.566996207e+00 -4.970488423e+00 3.70 -3.167249204e+00 -4.477001208e+00 -4.883387707e+00 3.72 -3.090509363e+00 -4.387905793e+00 -4.796998650e+00 3.74 -3.015184561e+00 -4.299750911e+00 -4.711386416e+00 3.76 -2.941274822e+00 -4.212573747e+00 -4.626611949e+00 3.78 -2.868778439e+00 -4.126407930e+00 -4.542732177e+00 3.80 -2.797692114e+00 -4.041283731e+00 -4.459800191e+00 3.82 -2.728011078e+00 -3.957228246e+00 -4.377865421e+00 3.84 -2.659729215e+00 -3.874265579e+00 -4.296973797e+00 3.86 -2.592839173e+00 -3.792417014e+00 -4.217167893e+00 3.88 -2.527332472e+00 -3.711701173e+00 -4.138487064e+00 3.90 -2.463199602e+00 -3.632134171e+00 -4.060967562e+00 3.92 -2.400430119e+00 -3.553729769e+00 -3.984642647e+00 3.94 -2.339012739e+00 -3.476499507e+00 -3.909542669e+00 3.96 -2.278935418e+00 -3.400452842e+00 -3.835695153e+00 3.98 -2.220185432e+00 -3.325597273e+00 -3.763124847e+00 4.00 -2.162749457e+00 -3.251938462e+00 -3.691853767e+00 4.02 -2.106613637e+00 -3.179480350e+00 -3.621901219e+00 4.04 -2.051763650e+00 -3.108225266e+00 -3.553283795e+00 4.06 -1.998184773e+00 -3.038174030e+00 -3.486015353e+00 4.08 -1.945861941e+00 -2.969326050e+00 -3.420106975e+00 4.10 -1.894779802e+00 -2.901679422e+00 -3.355566894e+00 4.12 -1.844922768e+00 -2.835231012e+00 -3.292400398e+00 4.14 -1.796275067e+00 -2.769976543e+00 -3.230609709e+00 4.16 -1.748820784e+00 -2.705910677e+00 -3.170193831e+00 4.18 -1.702543908e+00 -2.643027091e+00 -3.111141568e+00 4.20 -1.657428366e+00 -2.581318545e+00 -3.052496260e+00 4.22 -1.613458066e+00 -2.520776957e+00 -2.989703135e+00 4.24 -1.570616924e+00 -2.461393461e+00 -2.923327393e+00 4.26 -1.528888897e+00 -2.403158475e+00 -2.869548480e+00 4.28 -1.488258014e+00 -2.346061755e+00 -2.817449009e+00 4.30 -1.448708394e+00 -2.290092452e+00 -2.766618701e+00 4.32 -1.410224271e+00 -2.235239162e+00 -2.717024854e+00 4.34 -1.372790014e+00 -2.181489979e+00 -2.668629268e+00 4.36 -1.336390139e+00 -2.128832540e+00 -2.621387980e+00 4.38 -1.301009322e+00 -2.077254066e+00 -2.575251076e+00 4.40 -1.266632405e+00 -2.026741410e+00 -2.530162590e+00 4.42 -1.233244402e+00 -1.977281090e+00 -2.486060528e+00 4.44 -1.200830495e+00 -1.928859331e+00 -2.442877068e+00 4.46 -1.169376026e+00 -1.881462096e+00 -2.400538955e+00 4.48 -1.138866487e+00 -1.835075124e+00 -2.358968151e+00 4.50 -1.109287499e+00 -1.789683954e+00 -2.318082758e+00 4.52 -1.080624781e+00 -1.745273961e+00 -2.277798244e+00 4.54 -1.052864113e+00 -1.701830380e+00 -2.238028985e+00 4.56 -1.025991291e+00 -1.659338333e+00 -2.198690091e+00 4.58 -9.999920588e-01 -1.617782851e+00 -2.159699495e+00 4.60 -9.748520364e-01 -1.577148900e+00 -2.120980220e+00 4.62 -9.505566246e-01 -1.537421401e+00 -2.082462722e+00 4.64 -9.270908923e-01 -1.498585248e+00 -2.044087165e+00 4.66 -9.044394408e-01 -1.460625332e+00 -2.005805498e+00 4.68 -8.825862438e-01 -1.423526551e+00 -1.967583135e+00 4.70 -8.615144588e-01 -1.387273832e+00 -1.929400113e+00 4.72 -8.412062094e-01 -1.351852145e+00 -1.891251594e+00 4.74 -8.216423348e-01 -1.317246515e+00 -1.853147621e+00 4.76 -8.028021078e-01 -1.283442038e+00 -1.815112132e+00 4.78 -7.846629217e-01 -1.250423890e+00 -1.777181266e+00 4.80 -7.671999509e-01 -1.218177343e+00 -1.739401085e+00 4.82 -7.503846211e-01 -1.186687770e+00 -1.701824889e+00 4.84 -7.277275321e-01 -1.155940658e+00 -1.664510317e+00 4.86 -5.722018800e-01 -1.125921616e+00 -1.627516463e+00 4.88 -3.123812815e-01 -1.096616384e+00 -1.590901201e+00 4.90 -2.693470432e-01 -1.068010839e+00 -1.554718896e+00 4.92 -2.613237605e-01 -1.040091001e+00 -1.519018609e+00 4.94 -2.535305065e-01 -1.012843044e+00 -1.483842864e+00 4.96 -2.459610781e-01 -9.862532950e-01 -1.449226976e+00 4.98 -2.386094218e-01 -9.603082446e-01 -1.415198897e+00 5.00 -2.314696311e-01 -9.349945485e-01 -1.381779494e+00 5.02 -2.245359437e-01 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