# 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 = TaTi3 # 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 1.639701765e+02 nan nan 1.06 1.548653769e+02 nan nan 1.08 1.462101817e+02 nan nan 1.10 1.379833459e+02 nan nan 1.12 1.301646227e+02 1.706742937e+02 nan 1.14 1.227347166e+02 1.620393805e+02 nan 1.16 1.156752370e+02 1.537917695e+02 1.566235850e+02 1.18 1.089686555e+02 1.459149332e+02 1.490203882e+02 1.20 1.025982647e+02 1.383930419e+02 1.417408658e+02 1.22 9.654813869e+01 1.312109335e+02 1.347720473e+02 1.24 9.080309641e+01 1.243540849e+02 1.281014695e+02 1.26 8.534866597e+01 1.178085845e+02 1.217171560e+02 1.28 8.017105116e+01 1.115611067e+02 1.156075990e+02 1.30 7.525709947e+01 1.055988859e+02 1.097617401e+02 1.32 7.059427168e+01 9.990969337e+01 1.041689535e+02 1.34 6.617061292e+01 9.448181430e+01 9.881902888e+01 1.36 6.197472521e+01 8.930402575e+01 9.370215518e+01 1.38 5.799574124e+01 8.436557599e+01 8.880890518e+01 1.40 5.422329947e+01 7.965616446e+01 8.413022052e+01 1.42 5.064752041e+01 7.516592276e+01 7.965739738e+01 1.44 4.725898412e+01 7.088539638e+01 7.538207272e+01 1.46 4.404870863e+01 6.680552726e+01 7.129621103e+01 1.48 4.100812958e+01 6.291763709e+01 6.739209165e+01 1.50 3.812908075e+01 5.921341138e+01 6.366229655e+01 1.52 3.540377548e+01 5.568488416e+01 6.009969856e+01 1.54 3.282478905e+01 5.232442336e+01 5.669745019e+01 1.56 3.038504189e+01 4.912471686e+01 5.344897271e+01 1.58 2.807778354e+01 4.607875908e+01 5.034794577e+01 1.60 2.589657740e+01 4.317983816e+01 4.738829743e+01 1.62 2.383528626e+01 4.042152374e+01 4.456419451e+01 1.64 2.188805838e+01 3.779765519e+01 4.187003338e+01 1.66 2.004931437e+01 3.530233036e+01 3.930043103e+01 1.68 1.831373458e+01 3.292989488e+01 3.685021664e+01 1.70 1.667624716e+01 3.067493178e+01 3.451442325e+01 1.72 1.513201662e+01 2.853225169e+01 3.228827999e+01 1.74 1.367643297e+01 2.649688335e+01 3.016720442e+01 1.76 1.230510132e+01 2.456406460e+01 2.814679531e+01 1.78 1.101383204e+01 2.272923364e+01 2.622282560e+01 1.80 9.798631311e+00 2.098802082e+01 2.439123566e+01 1.82 8.655692121e+00 1.933624060e+01 2.264812686e+01 1.84 7.581385724e+00 1.776988400e+01 2.098975531e+01 1.86 6.572253453e+00 1.628511124e+01 1.941252590e+01 1.88 5.624998922e+00 1.487824477e+01 1.791298656e+01 1.90 4.736480605e+00 1.354576257e+01 1.648782269e+01 1.92 3.903704733e+00 1.228429170e+01 1.513385187e+01 1.94 3.123818534e+00 1.109060217e+01 1.384801877e+01 1.96 2.394103781e+00 9.961601005e+00 1.262739020e+01 1.98 1.711970632e+00 8.894326625e+00 1.146915040e+01 2.00 1.074951758e+00 7.885943390e+00 1.037059647e+01 2.02 4.806967343e-01 6.933736409e+00 9.329134065e+00 2.04 -7.303330324e-02 6.035106564e+00 8.342273117e+00 2.06 -5.883707650e-01 5.187565721e+00 7.407623839e+00 2.08 -1.067346482e+00 4.388732155e+00 6.522892828e+00 2.10 -1.511894352e+00 3.636326150e+00 5.685879325e+00 2.12 -1.923855774e+00 2.928165797e+00 4.894471623e+00 2.14 -2.304983891e+00 2.262162941e+00 4.146643610e+00 2.16 -2.656947628e+00 1.636319322e+00 3.440451448e+00 2.18 -2.981335554e+00 1.048722848e+00 2.774030371e+00 2.20 -3.279659562e+00 4.975440394e-01 2.145591615e+00 2.22 -3.553358391e+00 -1.896738842e-02 1.553419456e+00 2.24 -3.803800986e+00 -5.024858025e-01 9.958683711e-01 2.26 -4.032289694e+00 -9.546127967e-01 4.713603012e-01 2.28 -4.240063337e+00 -1.376880203e+00 -2.161798062e-02 2.30 -4.428300125e+00 -1.770752985e+00 -4.845173981e-01 2.32 -4.598120454e+00 -2.137632009e+00 -9.187290055e-01 2.34 -4.750589565e+00 -2.478856710e+00 -1.325586328e+00 2.36 -4.886720090e+00 -2.795707635e+00 -1.706367614e+00 2.38 -5.007474483e+00 -3.089408897e+00 -2.062297997e+00 2.40 -5.113767340e+00 -3.361130519e+00 -2.394551582e+00 2.42 -5.206467611e+00 -3.611990691e+00 -2.704253444e+00 2.44 -5.286400718e+00 -3.843057928e+00 -2.992481560e+00 2.46 -5.354350577e+00 -4.055353141e+00 -3.260268655e+00 2.48 -5.411061521e+00 -4.249851629e+00 -3.508603987e+00 2.50 -5.457240149e+00 -4.427484986e+00 -3.738435062e+00 2.52 -5.493557083e+00 -4.589142927e+00 -3.950669281e+00 2.54 -5.520648644e+00 -4.735675051e+00 -4.146175523e+00 2.56 -5.539118462e+00 -4.867892516e+00 -4.325785673e+00 2.58 -5.549539005e+00 -4.986569663e+00 -4.490296085e+00 2.60 -5.552453041e+00 -5.092445559e+00 -4.640468996e+00 2.62 -5.548375036e+00 -5.186225490e+00 -4.777033878e+00 2.64 -5.537792492e+00 -5.268582381e+00 -4.900688743e+00 2.66 -5.521167211e+00 -5.340158171e+00 -5.012101399e+00 2.68 -5.498936522e+00 -5.401565119e+00 -5.111910654e+00 2.70 -5.471514433e+00 -5.453387066e+00 -5.200727477e+00 2.72 -5.439292748e+00 -5.496180645e+00 -5.279136113e+00 2.74 -5.402642118e+00 -5.530476434e+00 -5.347695154e+00 2.76 -5.361913060e+00 -5.556780073e+00 -5.406938573e+00 2.78 -5.317436914e+00 -5.575573325e+00 -5.457376713e+00 2.80 -5.269526769e+00 -5.587315103e+00 -5.499497242e+00 2.82 -5.218478342e+00 -5.592442446e+00 -5.533766066e+00 2.84 -5.164570816e+00 -5.591371463e+00 -5.560628218e+00 2.86 -5.108067643e+00 -5.584498232e+00 -5.580508696e+00 2.88 -5.049217308e+00 -5.572199668e+00 -5.593813286e+00 2.90 -4.988254059e+00 -5.554834352e+00 -5.600929340e+00 2.92 -4.925398604e+00 -5.532743324e+00 -5.602226528e+00 2.94 -4.860858779e+00 -5.506250849e+00 -5.598057569e+00 2.96 -4.794830176e+00 -5.475665148e+00 -5.588758917e+00 2.98 -4.727496756e+00 -5.441279097e+00 -5.574651436e+00 3.00 -4.659031419e+00 -5.403370902e+00 -5.556041044e+00 3.02 -4.589596564e+00 -5.362204745e+00 -5.533219324e+00 3.04 -4.519344608e+00 -5.318031399e+00 -5.506464124e+00 3.06 -4.448418490e+00 -5.271088824e+00 -5.476040126e+00 3.08 -4.376952151e+00 -5.221602730e+00 -5.442199391e+00 3.10 -4.305070988e+00 -5.169787129e+00 -5.405181892e+00 3.12 -4.232892291e+00 -5.115844852e+00 -5.365216015e+00 3.14 -4.160525658e+00 -5.059968049e+00 -5.322519049e+00 3.16 -4.088073388e+00 -5.002338673e+00 -5.277297652e+00 3.18 -4.015630865e+00 -4.943128934e+00 -5.229748298e+00 3.20 -3.943286909e+00 -4.882501743e+00 -5.180057714e+00 3.22 -3.871124125e+00 -4.820611135e+00 -5.128403290e+00 3.24 -3.799219231e+00 -4.757602669e+00 -5.074953477e+00 3.26 -3.727643362e+00 -4.693613820e+00 -5.019868172e+00 3.28 -3.656462377e+00 -4.628774345e+00 -4.963299084e+00 3.30 -3.585737533e+00 -4.563206645e+00 -4.905390086e+00 3.32 -3.515526500e+00 -4.497026100e+00 -4.846277556e+00 3.34 -3.445877383e+00 -4.430341399e+00 -4.786090699e+00 3.36 -3.376838419e+00 -4.363254847e+00 -4.724951861e+00 3.38 -3.308453830e+00 -4.295862671e+00 -4.662976831e+00 3.40 -3.240763273e+00 -4.228255301e+00 -4.600275125e+00 3.42 -3.173727036e+00 -4.160517648e+00 -4.536950263e+00 3.44 -3.105088116e+00 -4.092729364e+00 -4.473100039e+00 3.46 -3.031890854e+00 -4.024965092e+00 -4.408816767e+00 3.48 -2.967152394e+00 -3.957294711e+00 -4.344187535e+00 3.50 -2.903951364e+00 -3.889783563e+00 -4.279294432e+00 3.52 -2.841588801e+00 -3.822492673e+00 -4.214214776e+00 3.54 -2.780084317e+00 -3.755478962e+00 -4.149021329e+00 3.56 -2.719455148e+00 -3.688795445e+00 -4.083782505e+00 3.58 -2.659716297e+00 -3.622491430e+00 -4.018562570e+00 3.60 -2.600880667e+00 -3.556612694e+00 -3.953421826e+00 3.62 -2.542959188e+00 -3.491198343e+00 -3.888416804e+00 3.64 -2.485960940e+00 -3.425610807e+00 -3.823600429e+00 3.66 -2.429893266e+00 -3.356874494e+00 -3.759022195e+00 3.68 -2.374761884e+00 -3.289747044e+00 -3.694728323e+00 3.70 -2.320570987e+00 -3.226980122e+00 -3.630761917e+00 3.72 -2.267323346e+00 -3.164830626e+00 -3.567163109e+00 3.74 -2.215020400e+00 -3.103324821e+00 -3.503969204e+00 3.76 -2.163662350e+00 -3.042486647e+00 -3.441214817e+00 3.78 -2.113248235e+00 -2.982337836e+00 -3.378931997e+00 3.80 -2.063776022e+00 -2.922898037e+00 -3.317150359e+00 3.82 -2.015242676e+00 -2.864184920e+00 -3.255897200e+00 3.84 -1.967644230e+00 -2.806214285e+00 -3.195197612e+00 3.86 -1.920975862e+00 -2.749000167e+00 -3.135074595e+00 3.88 -1.875231949e+00 -2.692554931e+00 -3.075549162e+00 3.90 -1.830406137e+00 -2.636889364e+00 -3.016640434e+00 3.92 -1.786491394e+00 -2.582012768e+00 -2.958365745e+00 3.94 -1.743480064e+00 -2.527933040e+00 -2.900740726e+00 3.96 -1.701363924e+00 -2.474656757e+00 -2.843779397e+00 3.98 -1.660134230e+00 -2.422189252e+00 -2.787494251e+00 4.00 -1.619781760e+00 -2.370534685e+00 -2.731896336e+00 4.02 -1.580296864e+00 -2.319696120e+00 -2.676995328e+00 4.04 -1.541669502e+00 -2.269675585e+00 -2.622799608e+00 4.06 -1.503889283e+00 -2.220474142e+00 -2.569316333e+00 4.08 -1.466945501e+00 -2.172091943e+00 -2.516551502e+00 4.10 -1.430827172e+00 -2.124528295e+00 -2.464510020e+00 4.12 -1.395523065e+00 -2.077781707e+00 -2.413195760e+00 4.14 -1.361021733e+00 -2.031849950e+00 -2.362611625e+00 4.16 -1.327311542e+00 -1.986730104e+00 -2.312759597e+00 4.18 -1.294380697e+00 -1.942418608e+00 -2.263636625e+00 4.20 -1.262217270e+00 -1.898911303e+00 -2.214676716e+00 4.22 -1.230809221e+00 -1.856203479e+00 -2.163282321e+00 4.24 -1.200144423e+00 -1.814289915e+00 -2.110024697e+00 4.26 -1.170210681e+00 -1.773164918e+00 -2.064070712e+00 4.28 -1.140995753e+00 -1.732822362e+00 -2.019044616e+00 4.30 -1.112487366e+00 -1.693255720e+00 -1.974726369e+00 4.32 -1.084673237e+00 -1.654458104e+00 -1.931112920e+00 4.34 -1.057541086e+00 -1.616422293e+00 -1.888200697e+00 4.36 -1.031078649e+00 -1.579140766e+00 -1.845985634e+00 4.38 -1.005273698e+00 -1.542605728e+00 -1.804463210e+00 4.40 -9.801140477e-01 -1.506809142e+00 -1.763628480e+00 4.42 -9.555875694e-01 -1.471742752e+00 -1.723476105e+00 4.44 -9.316822020e-01 -1.437398109e+00 -1.684000379e+00 4.46 -9.083859615e-01 -1.403766594e+00 -1.645195262e+00 4.48 -8.856869502e-01 -1.370839441e+00 -1.607054403e+00 4.50 -8.635733643e-01 -1.338607757e+00 -1.569571166e+00 4.52 -8.420335019e-01 -1.307062543e+00 -1.532738654e+00 4.54 -8.210557690e-01 -1.276194712e+00 -1.496549735e+00 4.56 -8.006286855e-01 -1.245995104e+00 -1.460997058e+00 4.58 -7.807408905e-01 -1.216454505e+00 -1.426073080e+00 4.60 -7.613811457e-01 -1.187563664e+00 -1.391770084e+00 4.62 -7.425383401e-01 -1.159313300e+00 -1.358080197e+00 4.64 -7.242014918e-01 -1.131694121e+00 -1.324995408e+00 4.66 -7.063597507e-01 -1.104696835e+00 -1.292507590e+00 4.68 -6.890023996e-01 -1.078312156e+00 -1.260608511e+00 4.70 -6.721188553e-01 -1.052530820e+00 -1.229289852e+00 4.72 -6.556986680e-01 -1.027343589e+00 -1.198543224e+00 4.74 -6.397315209e-01 -1.002741259e+00 -1.168360182e+00 4.76 -6.242072288e-01 -9.787146675e-01 -1.138732237e+00 4.78 -6.091157359e-01 -9.552546977e-01 -1.109650871e+00 4.80 -5.944471127e-01 -9.323522835e-01 -1.081107551e+00 4.82 -5.801913545e-01 -9.099984116e-01 -1.053093737e+00 4.84 -5.651287367e-01 -8.881841244e-01 -1.025600902e+00 4.86 -5.121522126e-01 -8.669005206e-01 -9.986205343e-01 4.88 -1.339363648e-01 -8.461387559e-01 -9.721441552e-01 4.90 -1.516624717e-01 -8.258900417e-01 -9.461633270e-01 4.92 -1.436438526e-01 -8.061456439e-01 -9.206696638e-01 4.94 -1.358778842e-01 -7.868968808e-01 -8.956548419e-01 4.96 -1.283600952e-01 -7.681351198e-01 -8.711106093e-01 4.98 -1.210861354e-01 -7.498517740e-01 -8.470287953e-01 5.00 -1.140517674e-01 -7.320382984e-01 -8.234013201e-01 5.02 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