# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaZr3 # 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 5.703340460e+02 nan nan 0.92 5.383487476e+02 nan nan 0.94 5.080535454e+02 nan nan 0.96 4.793620996e+02 nan nan 0.98 4.521923700e+02 5.829878353e+02 nan 1.00 4.264664064e+02 5.523274894e+02 nan 1.02 4.021101491e+02 5.231968289e+02 5.430864009e+02 1.04 3.790532390e+02 4.955216467e+02 5.156507362e+02 1.06 3.572288364e+02 4.692312586e+02 4.895217315e+02 1.08 3.365734491e+02 4.442583397e+02 4.646391730e+02 1.10 3.170267682e+02 4.205387677e+02 4.409455518e+02 1.12 2.985315121e+02 3.980114731e+02 4.183859441e+02 1.14 2.810332781e+02 3.766182972e+02 3.969078986e+02 1.16 2.644804009e+02 3.563038556e+02 3.764613273e+02 1.18 2.488238177e+02 3.370154085e+02 3.569984010e+02 1.20 2.340169408e+02 3.187027373e+02 3.384734508e+02 1.22 2.200155351e+02 3.013180258e+02 3.208428716e+02 1.24 2.067776023e+02 2.848157480e+02 3.040650319e+02 1.26 1.942632705e+02 2.691525606e+02 2.881001861e+02 1.28 1.824346890e+02 2.542872002e+02 2.729103910e+02 1.30 1.712559286e+02 2.401803855e+02 2.584594264e+02 1.32 1.606928861e+02 2.267947245e+02 2.447127181e+02 1.34 1.507131939e+02 2.140946247e+02 2.316372657e+02 1.36 1.412861341e+02 2.020462091e+02 2.192015718e+02 1.38 1.323825561e+02 1.906172347e+02 2.073755757e+02 1.40 1.239747991e+02 1.797770152e+02 1.961305895e+02 1.42 1.160366176e+02 1.694963480e+02 1.854392367e+02 1.44 1.085431111e+02 1.597474434e+02 1.752753937e+02 1.46 1.014706566e+02 1.505038580e+02 1.656141342e+02 1.48 9.479684528e+01 1.417404308e+02 1.564316754e+02 1.50 8.850042127e+01 1.334332220e+02 1.477053267e+02 1.52 8.256122422e+01 1.255594557e+02 1.394134415e+02 1.54 7.696013426e+01 1.180974638e+02 1.315353694e+02 1.56 7.167901975e+01 1.110266338e+02 1.240514124e+02 1.58 6.670068764e+01 1.043273581e+02 1.169427816e+02 1.60 6.200883620e+01 9.798098648e+01 1.101915564e+02 1.62 5.758801012e+01 9.196977994e+01 1.037806455e+02 1.64 5.342355778e+01 8.627686756e+01 9.769374948e+01 1.66 4.950159067e+01 8.088620473e+01 9.191532508e+01 1.68 4.580894477e+01 7.578253365e+01 8.643055104e+01 1.70 4.233314384e+01 7.095134562e+01 8.122529544e+01 1.72 3.906236457e+01 6.637884502e+01 7.628608449e+01 1.74 3.598540336e+01 6.205191517e+01 7.160007275e+01 1.76 3.309164486e+01 5.795808558e+01 6.715501457e+01 1.78 3.037103197e+01 5.408550088e+01 6.293923683e+01 1.80 2.781403737e+01 5.042289119e+01 5.894161297e+01 1.82 2.541163651e+01 4.695954384e+01 5.515153805e+01 1.84 2.315528181e+01 4.368527647e+01 5.155890496e+01 1.86 2.103687831e+01 4.059041142e+01 4.815408178e+01 1.88 1.904876042e+01 3.766575126e+01 4.492788996e+01 1.90 1.718366988e+01 3.490255553e+01 4.187158365e+01 1.92 1.543473477e+01 3.229251860e+01 3.897682988e+01 1.94 1.379544965e+01 2.982774851e+01 3.623568956e+01 1.96 1.225965663e+01 2.750074691e+01 3.364059949e+01 1.98 1.082152740e+01 2.530438984e+01 3.118435500e+01 2.00 9.475546220e+00 2.323190955e+01 2.886009348e+01 2.02 8.216493650e+00 2.127687708e+01 2.666127861e+01 2.04 7.039431223e+00 1.943318574e+01 2.458168531e+01 2.06 5.939686813e+00 1.769503532e+01 2.261538535e+01 2.08 4.912840769e+00 1.605691714e+01 2.075673361e+01 2.10 3.954712744e+00 1.451359970e+01 1.900035497e+01 2.12 3.061349194e+00 1.306011513e+01 1.734113181e+01 2.14 2.229011510e+00 1.169174623e+01 1.577419200e+01 2.16 1.454164749e+00 1.040401410e+01 1.429489753e+01 2.18 7.334669425e-01 9.192666475e+00 1.289883358e+01 2.20 6.375894931e-02 8.053666499e+00 1.158179812e+01 2.22 -5.579451811e-01 6.983182108e+00 1.033979198e+01 2.24 -1.134467343e+00 5.977575921e+00 9.169009341e+00 2.26 -1.668474051e+00 5.033395592e+00 8.065828717e+00 2.28 -2.162484666e+00 4.147364652e+00 7.026804280e+00 2.30 -2.618879201e+00 3.316373788e+00 6.048657637e+00 2.32 -3.039905729e+00 2.537472532e+00 5.128269933e+00 2.34 -3.427687405e+00 1.807861372e+00 4.262674360e+00 2.36 -3.784229129e+00 1.124884237e+00 3.449048978e+00 2.38 -4.111423866e+00 4.860213381e-01 2.684709872e+00 2.40 -4.411058635e+00 -1.111176199e-01 1.967104633e+00 2.42 -4.684820194e+00 -6.687999195e-01 1.293806126e+00 2.44 -4.934300427e+00 -1.189175984e+00 6.625065403e-01 2.46 -5.161001448e+00 -1.674285226e+00 7.101174217e-02 2.48 -5.366340448e+00 -2.126061620e+00 -4.827641516e-01 2.50 -5.551654278e+00 -2.546339002e+00 -1.000803923e+00 2.52 -5.718203808e+00 -2.936856097e+00 -1.484992168e+00 2.54 -5.867178039e+00 -3.299261314e+00 -1.937119995e+00 2.56 -5.999698017e+00 -3.635117301e+00 -2.358889495e+00 2.58 -6.116820533e+00 -3.945905257e+00 -2.751918006e+00 2.60 -6.219541629e+00 -4.233040061e+00 -3.117742189e+00 2.62 -6.308799922e+00 -4.497900578e+00 -3.457821896e+00 2.64 -6.385479748e+00 -4.741797751e+00 -3.773543876e+00 2.66 -6.450414157e+00 -4.965968795e+00 -4.066225301e+00 2.68 -6.504397076e+00 -5.171581246e+00 -4.337117119e+00 2.70 -6.548243052e+00 -5.359736803e+00 -4.587407270e+00 2.72 -6.582742380e+00 -5.531474950e+00 -4.818223728e+00 2.74 -6.608630967e+00 -5.687776385e+00 -5.030637418e+00 2.76 -6.626593629e+00 -5.829566282e+00 -5.225664990e+00 2.78 -6.637267353e+00 -5.957717353e+00 -5.404271457e+00 2.80 -6.641244359e+00 -6.073052763e+00 -5.567372717e+00 2.82 -6.639074989e+00 -6.176348884e+00 -5.715837957e+00 2.84 -6.631223056e+00 -6.268337894e+00 -5.850491931e+00 2.86 -6.615540909e+00 -6.349710244e+00 -5.972117140e+00 2.88 -6.586455744e+00 -6.421116986e+00 -6.081455914e+00 2.90 -6.562567315e+00 -6.483171973e+00 -6.179212380e+00 2.92 -6.537308539e+00 -6.536453947e+00 -6.266054346e+00 2.94 -6.508447668e+00 -6.581508505e+00 -6.342615098e+00 2.96 -6.476309161e+00 -6.618849960e+00 -6.409495102e+00 2.98 -6.441193326e+00 -6.648963098e+00 -6.467263626e+00 3.00 -6.403377954e+00 -6.672315773e+00 -6.516476684e+00 3.02 -6.363119849e+00 -6.689264957e+00 -6.557710785e+00 3.04 -6.320656264e+00 -6.698842878e+00 -6.591517430e+00 3.06 -6.276206248e+00 -6.701045052e+00 -6.618413962e+00 3.08 -6.229971904e+00 -6.701970820e+00 -6.638885539e+00 3.10 -6.182139576e+00 -6.698312672e+00 -6.653386983e+00 3.12 -6.132880951e+00 -6.690340464e+00 -6.662344530e+00 3.14 -6.082354098e+00 -6.678375220e+00 -6.666157493e+00 3.16 -6.030704435e+00 -6.662716728e+00 -6.665199828e+00 3.18 -5.978065638e+00 -6.643644872e+00 -6.659821618e+00 3.20 -5.924560489e+00 -6.621420870e+00 -6.650350478e+00 3.22 -5.870301669e+00 -6.596288448e+00 -6.637092886e+00 3.24 -5.815392496e+00 -6.568474942e+00 -6.620335434e+00 3.26 -5.759927621e+00 -6.538192340e+00 -6.600346018e+00 3.28 -5.703993670e+00 -6.505638253e+00 -6.577374957e+00 3.30 -5.647669848e+00 -6.470996840e+00 -6.551656057e+00 3.32 -5.591028502e+00 -6.434439667e+00 -6.523407607e+00 3.34 -5.534135642e+00 -6.396126523e+00 -6.492833325e+00 3.36 -5.477051433e+00 -6.356206183e+00 -6.460123255e+00 3.38 -5.419830644e+00 -6.314817123e+00 -6.425454604e+00 3.40 -5.362523076e+00 -6.272088199e+00 -6.388992538e+00 3.42 -5.305173955e+00 -6.228139274e+00 -6.350890934e+00 3.44 -5.247824292e+00 -6.183081818e+00 -6.311293084e+00 3.46 -5.190511232e+00 -6.137019463e+00 -6.270332365e+00 3.48 -5.133268361e+00 -6.090048524e+00 -6.227972227e+00 3.50 -5.076126005e+00 -6.042258494e+00 -6.180456045e+00 3.52 -5.019111497e+00 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-4.395076900e+00 4.24 -2.035152170e+00 -4.137890574e+00 -4.347107110e+00 4.26 -2.010343946e+00 -4.086936481e+00 -4.299353033e+00 4.28 -1.985686352e+00 -3.998151974e+00 -4.251819733e+00 4.30 -1.961172694e+00 -3.764897790e+00 -4.204511874e+00 4.32 -1.936797173e+00 -3.324864194e+00 -4.157433760e+00 4.34 -1.912554837e+00 -3.156540973e+00 -4.110589364e+00 4.36 -1.888441534e+00 -3.117504092e+00 -4.063982357e+00 4.38 -1.864453864e+00 -3.078712381e+00 -4.017616137e+00 4.40 -1.837183397e+00 -3.040164096e+00 -3.971493849e+00 4.42 -1.744459190e+00 -3.001857384e+00 -3.925618413e+00 4.44 -1.423625616e+00 -2.963790302e+00 -3.879992538e+00 4.46 -9.150901207e-01 -2.925960829e+00 -3.834618747e+00 4.48 -4.703445213e-01 -2.888366873e+00 -3.789499389e+00 4.50 -4.621049644e-01 -2.851006291e+00 -3.744636657e+00 4.52 -4.539870885e-01 -2.813876892e+00 -3.700032599e+00 4.54 -4.459902651e-01 -2.776976450e+00 -3.655689137e+00 4.56 -4.381138070e-01 -2.740302714e+00 -3.611608068e+00 4.58 -4.303569727e-01 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