# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # composition = FeTi3 # 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 3.934023070e+02 nan nan 0.90 3.676538650e+02 nan nan 0.92 3.434967402e+02 nan nan 0.94 3.208352156e+02 nan nan 0.96 2.995792359e+02 3.874086603e+02 nan 0.98 2.796440773e+02 3.636149053e+02 3.897530256e+02 1.00 2.609500351e+02 3.412098006e+02 3.667818442e+02 1.02 2.434221311e+02 3.201139631e+02 3.450929725e+02 1.04 2.269898363e+02 3.002524972e+02 3.246165804e+02 1.06 2.115868110e+02 2.815547435e+02 3.052865806e+02 1.08 1.971506590e+02 2.639540405e+02 2.870404305e+02 1.10 1.836226965e+02 2.473875012e+02 2.698189448e+02 1.12 1.709477340e+02 2.317958004e+02 2.535661178e+02 1.14 1.590738716e+02 2.171229752e+02 2.382289547e+02 1.16 1.479523052e+02 2.033162362e+02 2.237573123e+02 1.18 1.375371448e+02 1.903257886e+02 2.101037477e+02 1.20 1.277852428e+02 1.781046644e+02 1.972233746e+02 1.22 1.186560324e+02 1.666085628e+02 1.850737274e+02 1.24 1.101113760e+02 1.557957006e+02 1.736146329e+02 1.26 1.021154213e+02 1.456266700e+02 1.628080880e+02 1.28 9.463446653e+01 1.360643051e+02 1.526181439e+02 1.30 8.763683369e+01 1.270735553e+02 1.430107969e+02 1.32 8.109274866e+01 1.186213660e+02 1.339538846e+02 1.34 7.497422860e+01 1.106765663e+02 1.254169873e+02 1.36 6.925497583e+01 1.032097622e+02 1.173713352e+02 1.38 6.391027803e+01 9.619323658e+01 1.097897201e+02 1.40 5.891691412e+01 8.960085443e+01 1.026464117e+02 1.42 5.425306582e+01 8.340797322e+01 9.591707862e+01 1.44 4.989823421e+01 7.759135868e+01 8.957871325e+01 1.46 4.583316132e+01 7.212910500e+01 8.360956093e+01 1.48 4.203975629e+01 6.700055967e+01 7.798905260e+01 1.50 3.850102582e+01 6.218625248e+01 7.269774110e+01 1.52 3.520100874e+01 5.766782851e+01 6.771724092e+01 1.54 3.212471442e+01 5.342798490e+01 6.303017106e+01 1.56 2.925806482e+01 4.945041118e+01 5.862010095e+01 1.58 2.658783993e+01 4.571973295e+01 5.447149927e+01 1.60 2.410162645e+01 4.222145871e+01 5.056968541e+01 1.62 2.178776942e+01 3.894192967e+01 4.690078360e+01 1.64 1.963532686e+01 3.586827252e+01 4.345167948e+01 1.66 1.763402692e+01 3.298835466e+01 4.020997892e+01 1.68 1.577422770e+01 3.029074211e+01 3.716396907e+01 1.70 1.404687931e+01 2.776465969e+01 3.430258149e+01 1.72 1.244348834e+01 2.539995358e+01 3.161535726e+01 1.74 1.095608427e+01 2.318705581e+01 2.909241394e+01 1.76 9.577188031e+00 2.111695095e+01 2.672441431e+01 1.78 8.299782279e+00 1.918114454e+01 2.450253674e+01 1.80 7.117283550e+00 1.737163335e+01 2.241844719e+01 1.82 6.023516026e+00 1.568087737e+01 2.046427274e+01 1.84 5.012686860e+00 1.410177330e+01 1.863257646e+01 1.86 4.079362978e+00 1.262762963e+01 1.691633368e+01 1.88 3.218449262e+00 1.125214305e+01 1.530890952e+01 1.90 2.425168039e+00 9.969376246e+00 1.380403766e+01 1.92 1.695039793e+00 8.773736964e+00 1.239580017e+01 1.94 1.023865026e+00 7.659958222e+00 1.107860854e+01 1.96 4.077072029e-01 6.623079674e+00 9.847185652e+00 1.98 -1.571232708e-01 5.658430024e+00 8.696548717e+00 2.00 -6.740841206e-01 4.761610435e+00 7.621993195e+00 2.02 -1.146415370e+00 3.928478903e+00 6.619077543e+00 2.04 -1.577152655e+00 3.155135486e+00 5.683608782e+00 2.06 -1.969139741e+00 2.437908400e+00 4.811628866e+00 2.08 -2.325040278e+00 1.773340894e+00 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-3.610714578e+00 2.46 -4.769214127e+00 -4.226551838e+00 -3.776394247e+00 2.48 -4.764330183e+00 -4.322059902e+00 -3.925179691e+00 2.50 -4.752494792e+00 -4.404638831e+00 -4.058161041e+00 2.52 -4.734310187e+00 -4.475184972e+00 -4.176365154e+00 2.54 -4.710337561e+00 -4.534540189e+00 -4.280759157e+00 2.56 -4.681099677e+00 -4.583495048e+00 -4.372253798e+00 2.58 -4.647083307e+00 -4.622791818e+00 -4.451706609e+00 2.60 -4.608741526e+00 -4.653127298e+00 -4.519924900e+00 2.62 -4.566495866e+00 -4.675155482e+00 -4.577668585e+00 2.64 -4.520738331e+00 -4.689490072e+00 -4.625652848e+00 2.66 -4.471833288e+00 -4.696706841e+00 -4.664550672e+00 2.68 -4.420119250e+00 -4.697345862e+00 -4.694995213e+00 2.70 -4.365910533e+00 -4.691913611e+00 -4.717582055e+00 2.72 -4.309498824e+00 -4.680884944e+00 -4.732871334e+00 2.74 -4.251154640e+00 -4.664704961e+00 -4.741389750e+00 2.76 -4.191128707e+00 -4.643790764e+00 -4.743632456e+00 2.78 -4.129653244e+00 -4.618533110e+00 -4.740064852e+00 2.80 -4.066943170e+00 -4.589297968e+00 -4.731124278e+00 2.82 -4.003197239e+00 -4.556427993e+00 -4.717221609e+00 2.84 -3.938599095e+00 -4.520243903e+00 -4.698742763e+00 2.86 -3.873318273e+00 -4.481045786e+00 -4.676050126e+00 2.88 -3.807511124e+00 -4.439114324e+00 -4.649483894e+00 2.90 -3.741321693e+00 -4.394711949e+00 -4.619363346e+00 2.92 -3.674882537e+00 -4.348083936e+00 -4.585988042e+00 2.94 -3.608315486e+00 -4.299459423e+00 -4.549638951e+00 2.96 -3.541732368e+00 -4.249052378e+00 -4.510579523e+00 2.98 -3.475235679e+00 -4.197062511e+00 -4.469056694e+00 3.00 -3.408919211e+00 -4.143676126e+00 -4.425301843e+00 3.02 -3.342868645e+00 -4.089066931e+00 -4.379531685e+00 3.04 -3.277162101e+00 -4.033396795e+00 -4.331949121e+00 3.06 -3.211870659e+00 -3.976816464e+00 -4.282744038e+00 3.08 -3.147058839e+00 -3.919466235e+00 -4.232094067e+00 3.10 -3.082785057e+00 -3.861476588e+00 -4.180165290e+00 3.12 -3.019102050e+00 -3.802968783e+00 -4.127112919e+00 3.14 -2.956057270e+00 -3.744055424e+00 -4.073081928e+00 3.16 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-1.846802999e+00 -2.149783174e+00 3.88 -1.202592635e+00 -1.806197914e+00 -2.106024865e+00 3.90 -9.975022526e-01 -1.766316359e+00 -2.062962836e+00 3.92 -3.240729198e-01 -1.727153226e+00 -2.020596621e+00 3.94 -3.091426510e-01 -1.688702902e+00 -1.978925011e+00 3.96 -2.947213154e-01 -1.650959312e+00 -1.937946109e+00 3.98 -2.807895570e-01 -1.613915964e+00 -1.897657384e+00 4.00 -2.673288077e-01 -1.577565986e+00 -1.858055716e+00 4.02 -2.543212745e-01 -1.541902160e+00 -1.819137446e+00 4.04 -2.417499226e-01 -1.506916959e+00 -1.780898418e+00 4.06 -2.295984568e-01 -1.472602578e+00 -1.743334017e+00 4.08 -2.178513001e-01 -1.438950233e+00 -1.706439212e+00 4.10 -2.064935707e-01 -1.405921542e+00 -1.670208585e+00 4.12 -1.955110576e-01 -1.371854193e+00 -1.634636372e+00 4.14 -1.848901955e-01 -1.318886873e+00 -1.599716490e+00 4.16 -1.746180384e-01 -1.253009414e+00 -1.565442564e+00 4.18 -1.646822332e-01 -1.225414385e+00 -1.531807963e+00 4.20 -1.550709930e-01 -1.198298252e+00 -1.498805817e+00 4.22 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