# 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 = Nb3Zr # 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 2.053426202e+02 nan nan 1.06 1.946303828e+02 nan nan 1.08 1.844082185e+02 nan nan 1.10 1.746551920e+02 nan nan 1.12 1.653512250e+02 2.122897161e+02 nan 1.14 1.564770618e+02 2.021926094e+02 nan 1.16 1.480142366e+02 1.925158455e+02 1.964225566e+02 1.18 1.399450422e+02 1.832431725e+02 1.873172212e+02 1.20 1.322525000e+02 1.743589353e+02 1.785813939e+02 1.22 1.249203305e+02 1.658480553e+02 1.702010545e+02 1.24 1.179329255e+02 1.576960092e+02 1.621626951e+02 1.26 1.112753217e+02 1.498888102e+02 1.544533009e+02 1.28 1.049331745e+02 1.424129881e+02 1.470603335e+02 1.30 9.889273322e+01 1.352555718e+02 1.399717131e+02 1.32 9.314081765e+01 1.284040712e+02 1.331758025e+02 1.34 8.766479488e+01 1.218464600e+02 1.266613913e+02 1.36 8.245255746e+01 1.155711594e+02 1.204176804e+02 1.38 7.749250222e+01 1.095670221e+02 1.144342673e+02 1.40 7.277351006e+01 1.038233168e+02 1.087011320e+02 1.42 6.828492642e+01 9.832971362e+01 1.032086232e+02 1.44 6.401654253e+01 9.307626923e+01 9.794744514e+01 1.46 5.995857749e+01 8.805341346e+01 9.290864475e+01 1.48 5.610166093e+01 8.325193570e+01 8.808359948e+01 1.50 5.243681644e+01 7.866297201e+01 8.346400532e+01 1.52 4.895544562e+01 7.427799263e+01 7.904186539e+01 1.54 4.564931275e+01 7.008878999e+01 7.480947893e+01 1.56 4.251053008e+01 6.608746701e+01 7.075943061e+01 1.58 3.953154371e+01 6.226642593e+01 6.688458027e+01 1.60 3.670511997e+01 5.861835746e+01 6.317805303e+01 1.62 3.402433246e+01 5.513623032e+01 5.963322970e+01 1.64 3.148254944e+01 5.181328117e+01 5.624373761e+01 1.66 2.907342186e+01 4.864300484e+01 5.300344168e+01 1.68 2.679087180e+01 4.561914496e+01 4.990643586e+01 1.70 2.462908134e+01 4.273568488e+01 4.694703487e+01 1.72 2.258248197e+01 3.998683891e+01 4.411976619e+01 1.74 2.064574432e+01 3.736704389e+01 4.141936242e+01 1.76 1.881376833e+01 3.487095105e+01 3.884075379e+01 1.78 1.708167386e+01 3.249341811e+01 3.637906108e+01 1.80 1.544479159e+01 3.022950172e+01 3.402958865e+01 1.82 1.389865437e+01 2.807445018e+01 3.178781782e+01 1.84 1.243898882e+01 2.602369630e+01 2.964940044e+01 1.86 1.106170737e+01 2.407285066e+01 2.761015268e+01 1.88 9.762900537e+00 2.221769500e+01 2.566604908e+01 1.90 8.538829541e+00 2.045417594e+01 2.381321680e+01 1.92 7.385919225e+00 1.877839877e+01 2.204793000e+01 1.94 6.300751245e+00 1.718662168e+01 2.036660458e+01 1.96 5.280057542e+00 1.567524996e+01 1.876579291e+01 1.98 4.320714070e+00 1.424083062e+01 1.724217892e+01 2.00 3.419734779e+00 1.288004702e+01 1.579257327e+01 2.02 2.574265845e+00 1.158971384e+01 1.441390871e+01 2.04 1.781580125e+00 1.036677211e+01 1.310323560e+01 2.06 1.039071839e+00 9.208284520e+00 1.185771762e+01 2.08 3.442514704e-01 8.111430814e+00 1.067462763e+01 2.10 -3.052591312e-01 7.073503411e+00 9.551343602e+00 2.12 -9.117314502e-01 6.091903145e+00 8.485344815e+00 2.14 -1.477334809e+00 5.164135179e+00 7.474208093e+00 2.16 -2.004140695e+00 4.287805057e+00 6.515604224e+00 2.18 -2.494126905e+00 3.460614904e+00 5.607294492e+00 2.20 -2.949181530e+00 2.680359757e+00 4.747127335e+00 2.22 -3.371106769e+00 1.944924039e+00 3.933035121e+00 2.24 -3.761622590e+00 1.252278146e+00 3.163031047e+00 2.26 -4.122370245e+00 6.004751778e-01 2.435206138e+00 2.28 -4.454915636e+00 -1.235223275e-02 1.747726362e+00 2.30 -4.760752543e+00 -5.879949590e-01 1.098829845e+00 2.32 -5.041305726e+00 -1.128170318e+00 4.868241870e-01 2.34 -5.297933896e+00 -1.634524897e+00 -8.991612568e-02 2.36 -5.531932557e+00 -2.108637277e+00 -6.329522160e-01 2.38 -5.744536740e+00 -2.552020655e+00 -1.143783220e+00 2.40 -5.936923626e+00 -2.966125376e+00 -1.623848608e+00 2.42 -6.110215048e+00 -3.352341360e+00 -2.074530414e+00 2.44 -6.265479901e+00 -3.712000456e+00 -2.497155395e+00 2.46 -6.403736451e+00 -4.046378691e+00 -2.892997108e+00 2.48 -6.525954542e+00 -4.356698452e+00 -3.263277905e+00 2.50 -6.633057714e+00 -4.644130575e+00 -3.609170870e+00 2.52 -6.725925238e+00 -4.909796365e+00 -3.931801673e+00 2.54 -6.805394059e+00 -5.154769536e+00 -4.232250364e+00 2.56 -6.872260662e+00 -5.380078083e+00 -4.511553100e+00 2.58 -6.927282858e+00 -5.586706076e+00 -4.770703809e+00 2.60 -6.971181497e+00 -5.775595400e+00 -5.010655794e+00 2.62 -7.004642108e+00 -5.947647416e+00 -5.232323278e+00 2.64 -7.028316468e+00 -6.103724572e+00 -5.436582894e+00 2.66 -7.042824112e+00 -6.244651945e+00 -5.624275118e+00 2.68 -7.048753769e+00 -6.371218729e+00 -5.796205657e+00 2.70 -7.046664749e+00 -6.484179666e+00 -5.953146774e+00 2.72 -7.037088258e+00 -6.584256423e+00 -6.095838577e+00 2.74 -7.020528673e+00 -6.672138918e+00 -6.224990252e+00 2.76 -6.997464747e+00 -6.748486595e+00 -6.341281258e+00 2.78 -6.968350774e+00 -6.813929648e+00 -6.445362471e+00 2.80 -6.933617702e+00 -6.869070206e+00 -6.537857288e+00 2.82 -6.893674194e+00 -6.914483465e+00 -6.619362699e+00 2.84 -6.848907647e+00 -6.950718781e+00 -6.690450304e+00 2.86 -6.799685170e+00 -6.978300718e+00 -6.751667306e+00 2.88 -6.746354514e+00 -6.997730062e+00 -6.803537460e+00 2.90 -6.689244968e+00 -7.009484793e+00 -6.846561990e+00 2.92 -6.628668211e+00 -7.014021012e+00 -6.881220471e+00 2.94 -6.564919133e+00 -7.011773850e+00 -6.907971679e+00 2.96 -6.498276599e+00 -7.003158321e+00 -6.927254406e+00 2.98 -6.429003154e+00 -6.988570161e+00 -6.939488251e+00 3.00 -6.357346769e+00 -6.968386621e+00 -6.945074379e+00 3.02 -6.283548365e+00 -6.942967237e+00 -6.944396245e+00 3.04 -6.207826449e+00 -6.912654566e+00 -6.937820304e+00 3.06 -6.130390459e+00 -6.877774897e+00 -6.925696682e+00 3.08 -6.051437856e+00 -6.838638929e+00 -6.908359831e+00 3.10 -5.971154696e+00 -6.795542429e+00 -6.886129153e+00 3.12 -5.889716180e+00 -6.748766859e+00 -6.859309602e+00 3.14 -5.807287172e+00 -6.698579983e+00 -6.828192271e+00 3.16 -5.724022621e+00 -6.645236443e+00 -6.793054943e+00 3.18 -5.640045215e+00 -6.588978323e+00 -6.754162631e+00 3.20 -5.555403635e+00 -6.530035679e+00 -6.711768099e+00 3.22 -5.470443402e+00 -6.468627057e+00 -6.666112353e+00 3.24 -5.385215415e+00 -6.404959989e+00 -6.617425126e+00 3.26 -5.299795286e+00 -6.339231463e+00 -6.565925334e+00 3.28 -5.214288386e+00 -6.271628382e+00 -6.511821522e+00 3.30 -5.128793184e+00 -6.202328001e+00 -6.455312287e+00 3.32 -5.043401598e+00 -6.131498348e+00 -6.396586691e+00 3.34 -4.958199323e+00 -6.059298626e+00 -6.335824655e+00 3.36 -4.873266147e+00 -5.985879601e+00 -6.273197335e+00 3.38 -4.788676259e+00 -5.911383973e+00 -6.208867489e+00 3.40 -4.704498528e+00 -5.835946735e+00 -6.142989829e+00 3.42 -4.620796858e+00 -5.759695511e+00 -6.075711352e+00 3.44 -4.537632466e+00 -5.682750889e+00 -6.007171672e+00 3.46 -4.455062947e+00 -5.605226734e+00 -5.937503324e+00 3.48 -4.373126118e+00 -5.527230490e+00 -5.866832068e+00 3.50 -4.291874596e+00 -5.448863469e+00 -5.795277176e+00 3.52 -4.211351414e+00 -5.370221132e+00 -5.722951707e+00 3.54 -4.131595280e+00 -5.291393354e+00 -5.649962774e+00 3.56 -4.052641467e+00 -5.212464680e+00 -5.576411798e+00 3.58 -3.974521998e+00 -5.133514571e+00 -5.502394755e+00 3.60 -3.897265828e+00 -5.054617636e+00 -5.428002410e+00 3.62 -3.820899015e+00 -4.975843546e+00 -5.353320545e+00 3.64 -3.745444881e+00 -4.897192844e+00 -5.278430176e+00 3.66 -3.670924171e+00 -4.818433179e+00 -5.203407761e+00 3.68 -3.597355197e+00 -4.740074052e+00 -5.128325402e+00 3.70 -3.524753980e+00 -4.662439538e+00 -5.053251035e+00 3.72 -3.453134385e+00 -4.585214932e+00 -4.978248620e+00 3.74 -3.382508248e+00 -4.508446732e+00 -4.903378312e+00 3.76 -3.312885496e+00 -4.432178150e+00 -4.828696638e+00 3.78 -3.244274266e+00 -4.356449266e+00 -4.754256655e+00 3.80 -3.176681009e+00 -4.281297189e+00 -4.680108112e+00 3.82 -3.110110598e+00 -4.206756195e+00 -4.606297598e+00 3.84 -3.044566430e+00 -4.132857872e+00 -4.532868684e+00 3.86 -2.980050514e+00 -4.059631255e+00 -4.459862070e+00 3.88 -2.916563564e+00 -3.987102951e+00 -4.387315708e+00 3.90 -2.854105084e+00 -3.915297267e+00 -4.315264939e+00 3.92 -2.792673448e+00 -3.844236320e+00 -4.243742609e+00 3.94 -2.732265980e+00 -3.773940160e+00 -4.172779189e+00 3.96 -2.672879019e+00 -3.704426868e+00 -4.102402888e+00 3.98 -2.614507996e+00 -3.635712664e+00 -4.032639760e+00 4.00 -2.557147497e+00 -3.567812004e+00 -3.963513809e+00 4.02 -2.500791323e+00 -3.500737675e+00 -3.895047086e+00 4.04 -2.445432549e+00 -3.434500883e+00 -3.827259787e+00 4.06 -2.391063585e+00 -3.369111342e+00 -3.760170342e+00 4.08 -2.337676221e+00 -3.304577353e+00 -3.693795504e+00 4.10 -2.285261682e+00 -3.240905884e+00 -3.628150430e+00 4.12 -2.233810675e+00 -3.178102644e+00 -3.563248764e+00 4.14 -2.183313431e+00 -3.116172155e+00 -3.499102713e+00 4.16 -2.133759750e+00 -3.055117821e+00 -3.435723122e+00 4.18 -2.085139040e+00 -2.994941992e+00 -3.373112559e+00 4.20 -2.037440355e+00 -2.935646025e+00 -3.310316456e+00 4.22 -1.990652430e+00 -2.877230347e+00 -3.242687171e+00 4.24 -1.944763713e+00 -2.819694508e+00 -3.170399481e+00 4.26 -1.899762401e+00 -2.763037236e+00 -3.111084094e+00 4.28 -1.855636468e+00 -2.707256490e+00 -3.052984875e+00 4.30 -1.812373689e+00 -2.652349506e+00 -2.995681231e+00 4.32 -1.769961674e+00 -2.598312845e+00 -2.939175689e+00 4.34 -1.728387887e+00 -2.545142438e+00 -2.883469947e+00 4.36 -1.687639672e+00 -2.492833629e+00 -2.828564922e+00 4.38 -1.647704274e+00 -2.441381213e+00 -2.774460797e+00 4.40 -1.608568860e+00 -2.390779476e+00 -2.721157058e+00 4.42 -1.570220539e+00 -2.341022231e+00 -2.668652542e+00 4.44 -1.532646380e+00 -2.292102852e+00 -2.616945470e+00 4.46 -1.495833427e+00 -2.244014307e+00 -2.566033484e+00 4.48 -1.459768718e+00 -2.196749194e+00 -2.515913688e+00 4.50 -1.424439298e+00 -2.150299762e+00 -2.466582676e+00 4.52 -1.389832232e+00 -2.104657946e+00 -2.418036568e+00 4.54 -1.355934621e+00 -2.059815392e+00 -2.370271040e+00 4.56 -1.322733611e+00 -2.015763482e+00 -2.323281351e+00 4.58 -1.290216406e+00 -1.972493359e+00 -2.277062375e+00 4.60 -1.258370276e+00 -1.929995949e+00 -2.231608627e+00 4.62 -1.227182571e+00 -1.888261983e+00 -2.186914285e+00 4.64 -1.196640725e+00 -1.847282019e+00 -2.142973219e+00 4.66 -1.166732268e+00 -1.807046458e+00 -2.099779011e+00 4.68 -1.137444832e+00 -1.767545566e+00 -2.057324979e+00 4.70 -1.108766157e+00 -1.728769489e+00 -2.015604198e+00 4.72 -1.080684100e+00 -1.690708273e+00 -1.974609518e+00 4.74 -1.053186639e+00 -1.653351874e+00 -1.934333586e+00 4.76 -1.026261879e+00 -1.616690178e+00 -1.894768862e+00 4.78 -9.998980561e-01 -1.580713010e+00 -1.855907638e+00 4.80 -9.740835436e-01 -1.545410154e+00 -1.817742051e+00 4.82 -9.488071074e-01 -1.510771358e+00 -1.780264103e+00 4.84 -9.254309228e-01 -1.476786348e+00 -1.743465673e+00 4.86 -9.122706961e-01 -1.443444842e+00 -1.707338532e+00 4.88 -8.610233538e-01 -1.410736556e+00 -1.671874357e+00 4.90 -7.034312844e-01 -1.378651217e+00 -1.637064740e+00 4.92 -6.847264085e-01 -1.347178570e+00 -1.602901205e+00 4.94 -6.664403794e-01 -1.316308388e+00 -1.569375217e+00 4.96 -6.485652314e-01 -1.286030476e+00 -1.536478192e+00 4.98 -6.310930971e-01 -1.256334685e+00 -1.504201508e+00 5.00 -6.140162084e-01 -1.227210913e+00 -1.472536514e+00 5.02 -5.973268981e-01 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