# 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 = Ti3Zr # 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 2.014167183e+02 nan nan 0.92 1.913236415e+02 nan nan 0.94 1.816843204e+02 nan nan 0.96 1.724794270e+02 nan nan 0.98 1.636904325e+02 1.875004598e+02 nan 1.00 1.552995754e+02 1.792255058e+02 nan 1.02 1.472898297e+02 1.712676617e+02 1.816614624e+02 1.04 1.396448757e+02 1.636159046e+02 1.737985112e+02 1.06 1.323490707e+02 1.562595613e+02 1.662338708e+02 1.08 1.253874219e+02 1.491882981e+02 1.589570691e+02 1.10 1.187455595e+02 1.423921113e+02 1.519579821e+02 1.12 1.124097120e+02 1.358613180e+02 1.452268231e+02 1.14 1.063666808e+02 1.295865465e+02 1.387541319e+02 1.16 1.006038178e+02 1.235587277e+02 1.325307642e+02 1.18 9.510900212e+01 1.177690861e+02 1.265478813e+02 1.20 8.987061915e+01 1.122091315e+02 1.207969411e+02 1.22 8.487753942e+01 1.068706504e+02 1.152696876e+02 1.24 8.011909890e+01 1.017456983e+02 1.099581424e+02 1.26 7.558507989e+01 9.682659103e+01 1.048545957e+02 1.28 7.126569274e+01 9.210589783e+01 9.995159712e+01 1.30 6.715155828e+01 8.757643330e+01 9.524194813e+01 1.32 6.323369095e+01 8.323125022e+01 9.071869336e+01 1.34 5.950348262e+01 7.906363237e+01 8.637511291e+01 1.36 5.595268713e+01 7.506708758e+01 8.220471479e+01 1.38 5.257340531e+01 7.123534092e+01 7.820122747e+01 1.40 4.935807078e+01 6.756232807e+01 7.435859274e+01 1.42 4.629943619e+01 6.404218894e+01 7.067095881e+01 1.44 4.339056010e+01 6.066926134e+01 6.713267357e+01 1.46 4.062479436e+01 5.743807493e+01 6.373827811e+01 1.48 3.799577201e+01 5.434334528e+01 6.048250043e+01 1.50 3.549739565e+01 5.137996806e+01 5.736024931e+01 1.52 3.312382634e+01 4.854301349e+01 5.436660841e+01 1.54 3.086947291e+01 4.582772084e+01 5.149683058e+01 1.56 2.872898169e+01 4.322949313e+01 4.874633227e+01 1.58 2.669722672e+01 4.074389198e+01 4.611068820e+01 1.60 2.476930030e+01 3.836663259e+01 4.358562615e+01 1.62 2.294050393e+01 3.609357885e+01 4.116702192e+01 1.64 2.120633969e+01 3.392073867e+01 3.885089444e+01 1.66 1.956250134e+01 3.184425931e+01 3.663340108e+01 1.68 1.800485894e+01 2.986042295e+01 3.451083306e+01 1.70 1.652945482e+01 2.796564235e+01 3.247961104e+01 1.72 1.513250324e+01 2.615645664e+01 3.053628080e+01 1.74 1.381038313e+01 2.442952719e+01 2.867750886e+01 1.76 1.255963106e+01 2.278163371e+01 2.690007830e+01 1.78 1.137693443e+01 2.120967034e+01 2.520088534e+01 1.80 1.025912502e+01 1.971064194e+01 2.357693564e+01 1.82 9.203172788e+00 1.828166043e+01 2.202534068e+01 1.84 8.206179958e+00 1.691994131e+01 2.054331417e+01 1.86 7.265375351e+00 1.562280021e+01 1.912816864e+01 1.88 6.378108974e+00 1.438764959e+01 1.777731211e+01 1.90 5.541846843e+00 1.321199554e+01 1.648824489e+01 1.92 4.754166027e+00 1.209343464e+01 1.525855647e+01 1.94 4.012749906e+00 1.102965095e+01 1.408592249e+01 1.96 3.315383634e+00 1.001841309e+01 1.296810188e+01 1.98 2.659949801e+00 9.057571386e+00 1.190293400e+01 2.00 2.044424277e+00 8.145055124e+00 1.088833591e+01 2.02 1.466872237e+00 7.278869885e+00 9.922299781e+00 2.04 9.254443547e-01 6.457094962e+00 9.002890320e+00 2.06 4.183731585e-01 5.677880849e+00 8.128242292e+00 2.08 -5.603045271e-02 4.939446824e+00 7.296558153e+00 2.10 -4.993805517e-01 4.240078594e+00 6.506105732e+00 2.12 -9.132193769e-01 3.578126017e+00 5.755216003e+00 2.14 -1.299020395e+00 2.952000905e+00 5.042280922e+00 2.16 -1.658191232e+00 2.360174883e+00 4.365751340e+00 2.18 -1.992076477e+00 1.801177326e+00 3.724134980e+00 2.20 -2.301960373e+00 1.273593356e+00 3.115994487e+00 2.22 -2.589069394e+00 7.760619052e-01 2.539945532e+00 2.24 -2.854574701e+00 3.072738431e-01 1.994654988e+00 2.26 -3.099594514e+00 -1.340298408e-01 1.478839163e+00 2.28 -3.325196369e+00 -5.490597924e-01 9.912620831e-01 2.30 -3.532399284e+00 -9.389799901e-01 5.307338484e-01 2.32 -3.722175839e+00 -1.304909393e+00 9.610902663e-02 2.34 -3.895454157e+00 -1.647923529e+00 -3.137148888e-01 2.36 -4.053119819e+00 -1.969056032e+00 -6.997989739e-01 2.38 -4.196017681e+00 -2.269300136e+00 -1.063164323e+00 2.40 -4.324953624e+00 -2.549610108e+00 -1.404793441e+00 2.42 -4.440696233e+00 -2.810902644e+00 -1.725631599e+00 2.44 -4.543978398e+00 -3.054058214e+00 -2.026588139e+00 2.46 -4.635498852e+00 -3.279922365e+00 -2.308537734e+00 2.48 -4.715923648e+00 -3.489306978e+00 -2.572321612e+00 2.50 -4.785887567e+00 -3.682991483e+00 -2.818748737e+00 2.52 -4.845995473e+00 -3.861724037e+00 -3.048596944e+00 2.54 -4.896823608e+00 -4.026222662e+00 -3.262614048e+00 2.56 -4.938920835e+00 -4.177176339e+00 -3.461518904e+00 2.58 -4.972809827e+00 -4.315246627e+00 -3.646002438e+00 2.60 -4.998988210e+00 -4.441081778e+00 -3.816728645e+00 2.62 -5.017929653e+00 -4.555310883e+00 -3.974335548e+00 2.64 -5.030084915e+00 -4.658539531e+00 -4.119436128e+00 2.66 -5.035882861e+00 -4.751349639e+00 -4.252619220e+00 2.68 -5.035743780e+00 -4.834294187e+00 -4.374450385e+00 2.70 -5.030100422e+00 -4.907900973e+00 -4.485472743e+00 2.72 -5.019366380e+00 -4.972673698e+00 -4.586207787e+00 2.74 -5.003995388e+00 -5.029093012e+00 -4.677156162e+00 2.76 -4.984869207e+00 -5.077617508e+00 -4.758798424e+00 2.78 -4.961672528e+00 -5.118684677e+00 -4.831595767e+00 2.80 -4.934240161e+00 -5.152711824e+00 -4.895990731e+00 2.82 -4.903457080e+00 -5.180096939e+00 -4.952407881e+00 2.84 -4.869848380e+00 -5.201219542e+00 -5.001255338e+00 2.86 -4.847316176e+00 -5.216441477e+00 -5.042973526e+00 2.88 -4.862976798e+00 -5.226107687e+00 -5.078058913e+00 2.90 -4.832559140e+00 -5.230546945e+00 -5.106521598e+00 2.92 -4.789498767e+00 -5.230072562e+00 -5.128832411e+00 2.94 -4.744491372e+00 -5.224983057e+00 -5.145371256e+00 2.96 -4.697729931e+00 -5.215562805e+00 -5.156454036e+00 2.98 -4.649395242e+00 -5.202083002e+00 -5.162383872e+00 3.00 -4.599656602e+00 -5.184812945e+00 -5.163467639e+00 3.02 -4.548672444e+00 -5.164021207e+00 -5.160017345e+00 3.04 -4.496590938e+00 -5.139962546e+00 -5.152330160e+00 3.06 -4.443550572e+00 -5.112877797e+00 -5.140687905e+00 3.08 -4.389680688e+00 -5.082994554e+00 -5.125357777e+00 3.10 -4.335102003e+00 -5.050527839e+00 -5.106593039e+00 3.12 -4.279927098e+00 -5.015680721e+00 -5.084633680e+00 3.14 -4.224260875e+00 -4.978644919e+00 -5.059707046e+00 3.16 -4.168201004e+00 -4.939601370e+00 -5.032028441e+00 3.18 -4.111838330e+00 -4.898720772e+00 -5.001801703e+00 3.20 -4.055257275e+00 -4.856164103e+00 -4.969219753e+00 3.22 -3.998536204e+00 -4.812083109e+00 -4.934465119e+00 3.24 -3.941747780e+00 -4.766620774e+00 -4.897710437e+00 3.26 -3.884959300e+00 -4.719911771e+00 -4.859118929e+00 3.28 -3.828233007e+00 -4.672082877e+00 -4.818844860e+00 3.30 -3.771626396e+00 -4.623253389e+00 -4.777033974e+00 3.32 -3.715192488e+00 -4.573535499e+00 -4.733823907e+00 3.34 -3.658980104e+00 -4.523034665e+00 -4.689344587e+00 3.36 -3.603034118e+00 -4.471849960e+00 -4.643718612e+00 3.38 -3.547395694e+00 -4.420074403e+00 -4.597061610e+00 3.40 -3.492102513e+00 -4.367795273e+00 -4.549482584e+00 3.42 -3.437188988e+00 -4.315094410e+00 -4.501084242e+00 3.44 -3.382686464e+00 -4.262048502e+00 -4.451963311e+00 3.46 -3.328623413e+00 -4.208729355e+00 -4.402210832e+00 3.48 -3.275025609e+00 -4.155204154e+00 -4.352107625e+00 3.50 -3.221916303e+00 -4.101535702e+00 -4.306529995e+00 3.52 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-3.421168855e+00 3.88 -2.322714183e+00 -3.112943877e+00 -3.372023212e+00 3.90 -2.281532100e+00 -3.064587535e+00 -3.323234454e+00 3.92 -2.240962213e+00 -3.016723198e+00 -3.274820923e+00 3.94 -2.201000422e+00 -2.969360116e+00 -3.226799434e+00 3.96 -2.161642178e+00 -2.922506392e+00 -3.179185362e+00 3.98 -2.122882524e+00 -2.876169055e+00 -3.131992721e+00 4.00 -2.084716129e+00 -2.830354123e+00 -3.085234242e+00 4.02 -2.047164679e+00 -2.785066670e+00 -3.038921442e+00 4.04 -2.010257869e+00 -2.740310883e+00 -2.993064702e+00 4.06 -1.944797033e+00 -2.696090121e+00 -2.947673321e+00 4.08 -1.564922647e+00 -2.652406968e+00 -2.902755589e+00 4.10 -1.513860950e+00 -2.609263284e+00 -2.858318840e+00 4.12 -1.481676724e+00 -2.566660253e+00 -2.814369512e+00 4.14 -1.449984221e+00 -2.524598428e+00 -2.770913196e+00 4.16 -1.418779755e+00 -2.483077778e+00 -2.727954694e+00 4.18 -1.388059498e+00 -2.442097722e+00 -2.685498058e+00 4.20 -1.357819490e+00 -2.401657174e+00 -2.643546646e+00 4.22 -1.328055656e+00 -2.361754578e+00 -2.602103157e+00 4.24 -1.298763817e+00 -2.322387942e+00 -2.561169676e+00 4.26 -1.269939703e+00 -2.282920935e+00 -2.520747714e+00 4.28 -1.241578967e+00 -2.230355087e+00 -2.480838243e+00 4.30 -1.213677192e+00 -2.125328543e+00 -2.441441730e+00 4.32 -1.186229905e+00 -1.938224186e+00 -2.402558176e+00 4.34 -1.159232583e+00 -1.855229083e+00 -2.364187140e+00 4.36 -1.132680669e+00 -1.824300727e+00 -2.326327776e+00 4.38 -1.106569574e+00 -1.793762667e+00 -2.288978856e+00 4.40 -1.079456542e+00 -1.763611340e+00 -2.252138798e+00 4.42 -1.025622872e+00 -1.733842992e+00 -2.215805695e+00 4.44 -8.731831494e-01 -1.704453691e+00 -2.179977335e+00 4.46 -5.194254869e-01 -1.675439348e+00 -2.144651225e+00 4.48 -2.409631128e-01 -1.646795723e+00 -2.109824612e+00 4.50 -2.356456054e-01 -1.618518446e+00 -2.075494506e+00 4.52 -2.304458048e-01 -1.590603024e+00 -2.041657695e+00 4.54 -2.253618276e-01 -1.563044856e+00 -2.008310769e+00 4.56 -2.203917951e-01 -1.535839245e+00 -1.975450130e+00 4.58 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