# 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 = NbV3 # 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 1.493811034e+02 nan nan 1.06 1.405559433e+02 nan nan 1.08 1.321823778e+02 nan nan 1.10 1.242389632e+02 nan nan 1.12 1.167052276e+02 1.629153660e+02 nan 1.14 1.095616288e+02 1.540753022e+02 nan 1.16 1.027895132e+02 1.456523517e+02 1.458193996e+02 1.18 9.637107664e+01 1.376282378e+02 1.381370233e+02 1.20 9.028932728e+01 1.299854479e+02 1.308051132e+02 1.22 8.452804941e+01 1.227072027e+02 1.238088036e+02 1.24 7.907176940e+01 1.157774264e+02 1.171338336e+02 1.26 7.390572286e+01 1.091807185e+02 1.107665234e+02 1.28 6.901582322e+01 1.029023260e+02 1.046937509e+02 1.30 6.438863173e+01 9.692811744e+01 9.890292986e+01 1.32 6.001132871e+01 9.124455735e+01 9.338198823e+01 1.34 5.587168607e+01 8.583868219e+01 8.811934791e+01 1.36 5.195804099e+01 8.069807693e+01 8.310390495e+01 1.38 4.825927072e+01 7.581085274e+01 7.832501068e+01 1.40 4.476476859e+01 7.116562542e+01 7.377245353e+01 1.42 4.146442089e+01 6.675149485e+01 6.943644159e+01 1.44 3.834858486e+01 6.255802507e+01 6.530758587e+01 1.46 3.540806765e+01 5.857522536e+01 6.137688413e+01 1.48 3.263410611e+01 5.479353185e+01 5.763570550e+01 1.50 3.001834753e+01 5.120379008e+01 5.407577553e+01 1.52 2.755283122e+01 4.779723809e+01 5.068916198e+01 1.54 2.522997082e+01 4.456549026e+01 4.746826106e+01 1.56 2.304253750e+01 4.150052181e+01 4.440578428e+01 1.58 2.098364376e+01 3.859465386e+01 4.149474578e+01 1.60 1.904672806e+01 3.584053917e+01 3.872845020e+01 1.62 1.722554006e+01 3.323114835e+01 3.610048096e+01 1.64 1.551412650e+01 3.075975673e+01 3.360468906e+01 1.66 1.390681773e+01 2.841993169e+01 3.123518231e+01 1.68 1.239821482e+01 2.620552050e+01 2.898631500e+01 1.70 1.098317726e+01 2.411063870e+01 2.685267791e+01 1.72 9.656811143e+00 2.212965888e+01 2.482908880e+01 1.74 8.414457920e+00 2.025720000e+01 2.291058321e+01 1.76 7.251683648e+00 1.848811703e+01 2.109240570e+01 1.78 6.164268694e+00 1.681749110e+01 1.937000132e+01 1.80 5.148197898e+00 1.524062005e+01 1.773900755e+01 1.82 4.199651190e+00 1.375300927e+01 1.619524646e+01 1.84 3.314994598e+00 1.235036301e+01 1.473471721e+01 1.86 2.490771674e+00 1.102857600e+01 1.335358888e+01 1.88 1.723695296e+00 9.783725419e+00 1.204819354e+01 1.90 1.010639826e+00 8.612063193e+00 1.081501962e+01 1.92 3.486336359e-01 7.510008592e+00 9.650705515e+00 1.94 -2.651480535e-01 6.474141149e+00 8.552033494e+00 1.96 -8.333899987e-01 5.501193859e+00 7.515923804e+00 1.98 -1.358643457e+00 4.588046655e+00 6.539429029e+00 2.00 -1.843332429e+00 3.731720156e+00 5.619728671e+00 2.02 -2.289759601e+00 2.929369670e+00 4.754123948e+00 2.04 -2.700112040e+00 2.178279434e+00 3.940032794e+00 2.06 -3.076466620e+00 1.475857111e+00 3.174985066e+00 2.08 -3.420795209e+00 8.196284898e-01 2.456617935e+00 2.10 -3.734969622e+00 2.072324219e-01 1.782671469e+00 2.12 -4.020766349e+00 -3.635840437e-01 1.150984382e+00 2.14 -4.279871065e+00 -8.949703191e-01 5.594899649e-01 2.16 -4.513882950e+00 -1.388976747e+00 6.212168595e-03 2.18 -4.724318790e+00 -1.847558883e+00 -5.107381470e-01 2.20 -4.912616918e+00 -2.272581600e+00 -9.931668199e-01 2.22 -5.080140951e+00 -2.665823025e+00 -1.442799845e+00 2.24 -5.228183375e+00 -3.028978309e+00 -1.861286694e+00 2.26 -5.357968957e+00 -3.363663241e+00 -2.250203506e+00 2.28 -5.470658001e+00 -3.671417713e+00 -2.611056142e+00 2.30 -5.567349462e+00 -3.953709039e+00 -2.945283122e+00 2.32 -5.649083906e+00 -4.211935134e+00 -3.254258443e+00 2.34 -5.716846345e+00 -4.447427562e+00 -3.539294284e+00 2.36 -5.771568932e+00 -4.661454457e+00 -3.801643593e+00 2.38 -5.814133541e+00 -4.855223316e+00 -4.042502585e+00 2.40 -5.845374216e+00 -5.029883683e+00 -4.263013124e+00 2.42 -5.866079519e+00 -5.186529713e+00 -4.464265015e+00 2.44 -5.876994760e+00 -5.326202632e+00 -4.647298204e+00 2.46 -5.878824129e+00 -5.449893088e+00 -4.813104885e+00 2.48 -5.872232720e+00 -5.558543412e+00 -4.962631520e+00 2.50 -5.857848474e+00 -5.653049770e+00 -5.096780785e+00 2.52 -5.836264020e+00 -5.734264237e+00 -5.216413425e+00 2.54 -5.808038431e+00 -5.802996775e+00 -5.322350039e+00 2.56 -5.773698900e+00 -5.860017128e+00 -5.415372796e+00 2.58 -5.733742341e+00 -5.906056637e+00 -5.496227068e+00 2.60 -5.688636903e+00 -5.941809977e+00 -5.565623009e+00 2.62 -5.638823423e+00 -5.967936822e+00 -5.624237060e+00 2.64 -5.584716801e+00 -5.985063433e+00 -5.672713398e+00 2.66 -5.526707319e+00 -5.993784187e+00 -5.711665317e+00 2.68 -5.465161890e+00 -5.994663028e+00 -5.741676562e+00 2.70 -5.400425247e+00 -5.988234868e+00 -5.763302594e+00 2.72 -5.332821077e+00 -5.975006917e+00 -5.777071820e+00 2.74 -5.262653102e+00 -5.955459963e+00 -5.783486752e+00 2.76 -5.190206102e+00 -5.930049594e+00 -5.783025132e+00 2.78 -5.115746892e+00 -5.899207364e+00 -5.776141001e+00 2.80 -5.039525252e+00 -5.863341911e+00 -5.763265730e+00 2.82 -4.961774807e+00 -5.822840028e+00 -5.744809000e+00 2.84 -4.882713868e+00 -5.778067685e+00 -5.721159743e+00 2.86 -4.802546228e+00 -5.729371002e+00 -5.692687044e+00 2.88 -4.721461919e+00 -5.677077190e+00 -5.659741006e+00 2.90 -4.639637934e+00 -5.621495440e+00 -5.622653571e+00 2.92 -4.557238903e+00 -5.562917775e+00 -5.581739311e+00 2.94 -4.474417751e+00 -5.501619872e+00 -5.537296183e+00 2.96 -4.391316303e+00 -5.437861838e+00 -5.489606249e+00 2.98 -4.308065871e+00 -5.371888953e+00 -5.438936368e+00 3.00 -4.224787807e+00 -5.303932386e+00 -5.385538853e+00 3.02 -4.141594023e+00 -5.234209875e+00 -5.329652100e+00 3.04 -4.058587486e+00 -5.162926372e+00 -5.271501190e+00 3.06 -3.975862688e+00 -5.090274666e+00 -5.211298460e+00 3.08 -3.893506087e+00 -5.016435977e+00 -5.149244050e+00 3.10 -3.811596525e+00 -4.941580517e+00 -5.085526422e+00 3.12 -3.730205618e+00 -4.865868032e+00 -5.020322858e+00 3.14 -3.649398135e+00 -4.789448320e+00 -4.953799930e+00 3.16 -3.569232340e+00 -4.712461714e+00 -4.886113946e+00 3.18 -3.489760324e+00 -4.635039558e+00 -4.817411374e+00 3.20 -3.411028314e+00 -4.557304653e+00 -4.747829250e+00 3.22 -3.333076961e+00 -4.479371679e+00 -4.677495551e+00 3.24 -3.255941613e+00 -4.401347604e+00 -4.606529557e+00 3.26 -3.179652569e+00 -4.323332074e+00 -4.535042191e+00 3.28 -3.104235322e+00 -4.245417776e+00 -4.463136332e+00 3.30 -3.029710775e+00 -4.167690792e+00 -4.390907111e+00 3.32 -2.956095461e+00 -4.090230937e+00 -4.318442190e+00 3.34 -2.883401739e+00 -4.013112070e+00 -4.245822012e+00 3.36 -2.811637986e+00 -3.936402405e+00 -4.173120036e+00 3.38 -2.740808784e+00 -3.860164793e+00 -4.100402950e+00 3.40 -2.670915101e+00 -3.784456997e+00 -4.027730859e+00 3.42 -2.601954476e+00 -3.709331955e+00 -3.955157454e+00 3.44 -2.533921214e+00 -3.634838024e+00 -3.882730159e+00 3.46 -2.466806595e+00 -3.561019216e+00 -3.810490253e+00 3.48 -2.400599104e+00 -3.487915420e+00 -3.738472967e+00 3.50 -2.335284706e+00 -3.415562611e+00 -3.666707562e+00 3.52 -2.270847167e+00 -3.343993051e+00 -3.595217379e+00 3.54 -2.207268446e+00 -3.273235476e+00 -3.524019872e+00 3.56 -2.144529188e+00 -3.203315276e+00 -3.453126611e+00 3.58 -2.082609328e+00 -3.134254660e+00 -3.382543279e+00 3.60 -2.021488859e+00 -3.066072815e+00 -3.312269647e+00 3.62 -1.961148779e+00 -2.998786052e+00 -3.242299556e+00 3.64 -1.901572280e+00 -2.932407498e+00 -3.172620901e+00 3.66 -1.842746191e+00 -2.866946118e+00 -3.103215651e+00 3.68 -1.784662727e+00 -2.802413549e+00 -3.034059930e+00 3.70 -1.727321554e+00 -2.738817723e+00 -2.965124191e+00 3.72 -1.670732150e+00 -2.676159985e+00 -2.896373560e+00 3.74 -1.614916427e+00 -2.614442020e+00 -2.827768396e+00 3.76 -1.559911469e+00 -2.553663431e+00 -2.759265202e+00 3.78 -1.505772193e+00 -2.493821821e+00 -2.690817985e+00 3.80 -1.452573604e+00 -2.434912868e+00 -2.622380252e+00 3.82 -1.400412224e+00 -2.376930392e+00 -2.553907817e+00 3.84 -1.349406142e+00 -2.319866418e+00 -2.485362643e+00 3.86 -1.299693137e+00 -2.263711236e+00 -2.416717934e+00 3.88 -1.251426335e+00 -2.208453450e+00 -2.347964635e+00 3.90 -1.204767096e+00 -2.154080035e+00 -2.279119424e+00 3.92 -1.159875184e+00 -2.100576391e+00 -2.210234022e+00 3.94 -1.116896807e+00 -2.047926399e+00 -2.141405329e+00 3.96 -1.075951692e+00 -1.996112493e+00 -2.072785402e+00 3.98 -1.037120850e+00 -1.945115739e+00 -2.004589680e+00 4.00 -1.000436937e+00 -1.894915947e+00 -1.937101290e+00 4.02 -9.658789373e-01 -1.845491808e+00 -1.870668880e+00 4.04 -9.333723155e-01 -1.796821087e+00 -1.805695553e+00 4.06 -9.027948550e-01 -1.748880879e+00 -1.742617413e+00 4.08 -8.739873893e-01 -1.701647951e+00 -1.681872071e+00 4.10 -8.467677650e-01 -1.655099204e+00 -1.623859971e+00 4.12 -8.209458891e-01 -1.609212275e+00 -1.568903995e+00 4.14 -7.963376919e-01 -1.563966327e+00 -1.517214460e+00 4.16 -7.727762426e-01 -1.519343056e+00 -1.468866517e+00 4.18 -7.501189582e-01 -1.475327944e+00 -1.423766218e+00 4.20 -7.282506524e-01 -1.431911801e+00 -1.378767059e+00 4.22 -7.070829089e-01 -1.389092579e+00 -1.330818558e+00 4.24 -6.865507794e-01 -1.346877428e+00 -1.292129965e+00 4.26 -6.666080269e-01 -1.305284902e+00 -1.260482180e+00 4.28 -6.472220596e-01 -1.264347136e+00 -1.229659734e+00 4.30 -6.283694077e-01 -1.224111708e+00 -1.199506051e+00 4.32 -6.100321993e-01 -1.184642804e+00 -1.170006418e+00 4.34 -5.921957307e-01 -1.146021201e+00 -1.141148688e+00 4.36 -5.748469753e-01 -1.108342563e+00 -1.112921797e+00 4.38 -5.579737707e-01 -1.071713614e+00 -1.085315095e+00 4.40 -5.415644255e-01 -1.036245998e+00 -1.058318092e+00 4.42 -5.256075512e-01 -1.002048021e+00 -1.031920365e+00 4.44 -5.100919998e-01 -9.692149841e-01 -1.006111544e+00 4.46 -4.950068420e-01 -9.378193305e-01 -9.808813086e-01 4.48 -4.803413616e-01 -9.079021420e-01 -9.562193952e-01 4.50 -4.660850526e-01 -8.794675429e-01 -9.321156022e-01 4.52 -4.522276177e-01 -8.524811556e-01 -9.085597968e-01 4.54 -4.387589671e-01 -8.268730219e-01 -8.855419205e-01 4.56 -4.256692169e-01 -8.025445324e-01 -8.630519945e-01 4.58 -4.129486871e-01 -7.793781400e-01 -8.410801249e-01 4.60 -4.005879001e-01 -7.572481887e-01 -8.196165069e-01 4.62 -3.885775786e-01 -7.360311453e-01 -7.986514290e-01 4.64 -3.769086433e-01 -7.156138445e-01 -7.781752774e-01 4.66 -3.655722110e-01 -6.958989208e-01 -7.581785388e-01 4.68 -3.545595922e-01 -6.768072273e-01 -7.386518043e-01 4.70 -3.438622887e-01 -6.582776012e-01 -7.195857719e-01 4.72 -3.334719912e-01 -6.402647086e-01 -7.009712494e-01 4.74 -3.233805764e-01 -6.227358492e-01 -6.827991568e-01 4.76 -3.135801052e-01 -6.056675338e-01 -6.650605283e-01 4.78 -3.040628193e-01 -5.890424292e-01 -6.477465142e-01 4.80 -2.948211388e-01 -5.728469836e-01 -6.308483829e-01 4.82 -2.858475629e-01 -5.570697934e-01 -6.143575219e-01 4.84 -2.766527421e-01 -5.417006030e-01 -5.982654394e-01 4.86 -2.630398418e-01 -5.267297604e-01 -5.825637653e-01 4.88 -2.387566149e-01 -5.121479529e-01 -5.672442520e-01 4.90 -2.160137921e-01 -4.979460940e-01 -5.522987752e-01 4.92 -2.095888780e-01 -4.841152805e-01 -5.377193344e-01 4.94 -2.033456335e-01 -4.706467779e-01 -5.234980532e-01 4.96 -1.972793186e-01 -4.575320156e-01 -5.096271799e-01 4.98 -1.913852997e-01 -4.447625853e-01 -4.960990870e-01 5.00 -1.856590478e-01 -4.323302391e-01 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