# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2021--Sivaraman-G-Gallington-L-Krishnamoorthy-A-N-et-al--Hf-O # implementation = 2021--Sivaraman-G--Hf-O--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-12-14 r 72 8 72 72 8 8 0.02 3.801396152e+00 -7.937745167e+00 4.021607532e-01 0.04 3.835578765e+00 -7.890158258e+00 4.499960637e-01 0.06 3.864237327e+00 -7.840249977e+00 4.905479675e-01 0.08 3.887200246e+00 -7.787984159e+00 5.237393042e-01 0.10 3.904289497e+00 -7.733314017e+00 5.494953347e-01 0.12 3.915320510e+00 -7.676182473e+00 5.677451139e-01 0.14 3.920101951e+00 -7.616522596e+00 5.784231983e-01 0.16 3.918435448e+00 -7.554258153e+00 5.814716881e-01 0.18 3.910115357e+00 -7.489304316e+00 5.768426003e-01 0.20 3.894928670e+00 -7.421568545e+00 5.645005614e-01 0.22 3.872655219e+00 -7.350951679e+00 5.444258068e-01 0.24 3.843068330e+00 -7.277349272e+00 5.166174600e-01 0.26 3.805936149e+00 -7.200653209e+00 4.810970559e-01 0.28 3.761023854e+00 -7.120753619e+00 4.379122577e-01 0.30 3.708096999e+00 -7.037541120e+00 3.871407014e-01 0.32 3.646926218e+00 -6.950909406e+00 3.288938813e-01 0.34 3.577293497e+00 -6.860758182e+00 2.633209713e-01 0.36 3.499000134e+00 -6.766996430e+00 1.906124563e-01 0.38 3.411876407e+00 -6.669545987e+00 1.110034240e-01 0.40 3.315792806e+00 -6.568345367e+00 2.477635278e-02 0.42 3.210672482e+00 -6.463353774e+00 -6.773678739e-02 0.44 3.096504334e+00 -6.354555195e+00 -1.661533132e-01 0.46 2.973355897e+00 -6.241962453e+00 -2.700396786e-01 0.48 2.841385004e+00 -6.125621081e+00 -3.789125838e-01 0.50 2.700848992e+00 -6.005612859e+00 -4.922415087e-01 0.52 2.552110210e+00 -5.882058836e+00 -6.094528021e-01 0.54 2.395636634e+00 -5.755121675e+00 -7.299354095e-01 0.56 2.231996662e+00 -5.625007148e+00 -8.530482611e-01 0.58 2.061847572e+00 -5.491964651e+00 -9.781292631e-01 0.60 1.885917658e+00 -5.356286607e+00 -1.104505752e+00 0.62 1.704982682e+00 -5.218306719e+00 -1.231506178e+00 0.64 1.519837901e+00 -5.078397025e+00 -1.358472700e+00 0.66 1.331267440e+00 -4.936963824e+00 -1.484774272e+00 0.68 1.140013147e+00 -4.794442569e+00 -1.609819765e+00 0.70 9.467451707e-01 -4.651291878e+00 -1.733070586e+00 0.72 7.520363747e-01 -4.507986899e+00 -1.854052264e+00 0.74 5.563423408e-01 -4.365012261e+00 -1.972364478e+00 0.76 3.599881495e-01 -4.222854897e+00 -2.087689051e+00 0.78 1.631624969e-01 -4.081997013e+00 -2.199795518e+00 0.80 -3.408095703e-02 -3.942909482e+00 -2.308543991e+00 0.82 -2.318156899e-01 -3.806045886e+00 -2.413885169e+00 0.84 -4.302289950e-01 -3.671837403e+00 -2.515857484e+00 0.86 -6.296046336e-01 -3.540688681e+00 -2.614581524e+00 0.88 -8.303029571e-01 -3.412974764e+00 -2.710251984e+00 0.90 -1.032739932e+00 -3.289039091e+00 -2.803127528e+00 0.92 -1.237366320e+00 -3.169192514e+00 -2.893519000e+00 0.94 -1.444648003e+00 -3.053713251e+00 -2.981776490e+00 0.96 -1.655048148e+00 -2.942847641e+00 -3.068275756e+00 0.98 -1.869011623e+00 -2.836811528e+00 -3.153404495e+00 1.00 -2.086951792e+00 -2.735792133e+00 -3.237548925e+00 1.02 -2.309239647e+00 -2.639950202e+00 -3.321081042e+00 1.04 -2.536195032e+00 -2.549422304e+00 -3.404346896e+00 1.06 -2.768079668e+00 -2.464323099e+00 -3.487656116e+00 1.08 -3.005091598e+00 -2.384747472e+00 -3.571272857e+00 1.10 -3.247360717e+00 -2.310772411e+00 -3.655408283e+00 1.12 -3.494945073e+00 -2.242458566e+00 -3.740214642e+00 1.14 -3.747827674e+00 -2.179851433e+00 -3.825780955e+00 1.16 -4.005913666e+00 -2.122982136e+00 -3.912130306e+00 1.18 -4.269027793e+00 -2.071867811e+00 -3.999218722e+00 1.20 -4.536912175e+00 -2.026511592e+00 -4.086935598e+00 1.22 -4.809224526e+00 -1.986902267e+00 -4.175105652e+00 1.24 -5.085537016e+00 -1.953013626e+00 -4.263492355e+00 1.26 -5.365336026e+00 -1.924803588e+00 -4.351802821e+00 1.28 -5.648023119e+00 -1.902213180e+00 -4.439694086e+00 1.30 -5.932917526e+00 -1.885165454e+00 -4.526780725e+00 1.32 -6.219260460e+00 -1.873564444e+00 -4.612643713e+00 1.34 -6.506221478e+00 -1.867294256e+00 -4.696840402e+00 1.36 -6.792907058e+00 -1.866218378e+00 -4.778915440e+00 1.38 -7.078371420e+00 -1.870179320e+00 -4.858412419e+00 1.40 -7.361629482e+00 -1.878998643e+00 -4.934885978e+00 1.42 -7.641671690e+00 -1.892477458e+00 -5.007914037e+00 1.44 -7.917480310e+00 -1.910397429e+00 -5.077109811e+00 1.46 -8.188046632e+00 -1.932522300e+00 -5.142133202e+00 1.48 -8.452388426e+00 -1.958599963e+00 -5.202701188e+00 1.50 -8.709566943e+00 -1.988365000e+00 -5.258596797e+00 1.52 -8.958702726e+00 -2.021541676e+00 -5.309676337e+00 1.54 -9.198989552e+00 -2.057847283e+00 -5.355874572e+00 1.56 -9.429705937e+00 -2.096995737e+00 -5.397207620e+00 1.58 -9.650223761e+00 -2.138701318e+00 -5.433773471e+00 1.60 -9.860013759e+00 -2.182682443e+00 -5.465750078e+00 1.62 -1.005864782e+01 -2.228665341e+00 -5.493391119e+00 1.64 -1.024579820e+01 -2.276387529e+00 -5.517019616e+00 1.66 -1.042123402e+01 -2.325601005e+00 -5.537019673e+00 1.68 -1.058481532e+01 -2.376075079e+00 -5.553826692e+00 1.70 -1.073648539e+01 -2.427598798e+00 -5.567916430e+00 1.72 -1.087626183e+01 -2.479982935e+00 -5.579793336e+00 1.74 -1.100422695e+01 -2.533061551e+00 -5.589978562e+00 1.76 -1.112051806e+01 -2.586693138e+00 -5.598998049e+00 1.78 -1.122531817e+01 -2.640761374e+00 -5.607371032e+00 1.80 -1.131884737e+01 -2.695175537e+00 -5.615599283e+00 1.82 -1.140135535e+01 -2.749870610e+00 -5.624157318e+00 1.84 -1.147311507e+01 -2.804807133e+00 -5.633483777e+00 1.86 -1.153441778e+01 -2.859970825e+00 -5.643974083e+00 1.88 -1.158556921e+01 -2.915372002e+00 -5.655974482e+00 1.90 -1.162688710e+01 -2.971044825e+00 -5.669777471e+00 1.92 -1.165869959e+01 -3.027046355e+00 -5.685618619e+00 1.94 -1.168134443e+01 -3.083455438e+00 -5.703674738e+00 1.96 -1.169516887e+01 -3.140371392e+00 -5.724063339e+00 1.98 -1.170052969e+01 -3.197912495e+00 -5.746843290e+00 2.00 -1.169779345e+01 -3.256214249e+00 -5.772016583e+00 2.02 -1.168733654e+01 -3.315427429e+00 -5.799531089e+00 2.04 -1.166954494e+01 -3.375715893e+00 -5.829284193e+00 2.06 -1.164481351e+01 -3.437254188e+00 -5.861127185e+00 2.08 -1.161354474e+01 -3.500224952e+00 -5.894870255e+00 2.10 -1.157614690e+01 -3.564816159e+00 -5.930287976e+00 2.12 -1.153303161e+01 -3.631218241e+00 -5.967125120e+00 2.14 -1.148461087e+01 -3.699621142e+00 -6.005102663e+00 2.16 -1.143129366e+01 -3.770211359e+00 -6.043923853e+00 2.18 -1.137348213e+01 -3.843169033e+00 -6.083280201e+00 2.20 -1.131156769e+01 -3.918665141e+00 -6.122857268e+00 2.22 -1.124592702e+01 -3.996858840e+00 -6.162340157e+00 2.24 -1.117691814e+01 -4.077895015e+00 -6.201418605e+00 2.26 -1.110487687e+01 -4.161902057e+00 -6.239791621e+00 2.28 -1.103011354e+01 -4.248989894e+00 -6.277171606e+00 2.30 -1.095291032e+01 -4.339248294e+00 -6.313287949e+00 2.32 -1.087351917e+01 -4.432745444e+00 -6.347890068e+00 2.34 -1.079216041e+01 -4.529526795e+00 -6.380749931e+00 2.36 -1.070902216e+01 -4.629614169e+00 -6.411664059e+00 2.38 -1.062426041e+01 -4.733005127e+00 -6.440455071e+00 2.40 -1.053800000e+01 -4.839672570e+00 -6.466972789e+00 2.42 -1.045033625e+01 -4.949564588e+00 -6.491094958e+00 2.44 -1.036133739e+01 -5.062604535e+00 -6.512727634e+00 2.46 -1.027104755e+01 -5.178691350e+00 -6.531805259e+00 2.48 -1.017949037e+01 -5.297700114e+00 -6.548290472e+00 2.50 -1.008667306e+01 -5.419482874e+00 -6.562173682e+00 2.52 -9.992590798e+00 -5.543869726e+00 -6.573472409e+00 2.54 -9.897231333e+00 -5.670670184e+00 -6.582230430e+00 2.56 -9.800579699e+00 -5.799674835e+00 -6.588516706e+00 2.58 -9.702622837e+00 -5.930657284e+00 -6.592424125e+00 2.60 -9.603354025e+00 -6.063376379e+00 -6.594068039e+00 2.62 -9.502776956e+00 -6.197578693e+00 -6.593584600e+00 2.64 -9.400909345e+00 -6.333001228e+00 -6.591128907e+00 2.66 -9.297785953e+00 -6.469374294e+00 -6.586872958e+00 2.68 -9.193460937e+00 -6.606424499e+00 -6.581003418e+00 2.70 -9.088009468e+00 -6.743877771e+00 -6.573719225e+00 2.72 -8.981528581e+00 -6.881462340e+00 -6.565229045e+00 2.74 -8.874137261e+00 -7.018911582e+00 -6.555748601e+00 2.76 -8.765975792e+00 -7.155966658e+00 -6.545497926e+00 2.78 -8.657204430e+00 -7.292378845e+00 -6.534698540e+00 2.80 -8.548001495e+00 -7.427911519e+00 -6.523570622e+00 2.82 -8.438560968e+00 -7.562341712e+00 -6.512330205e+00 2.84 -8.329089737e+00 -7.695461226e+00 -6.501186425e+00 2.86 -8.219804595e+00 -7.827077275e+00 -6.490338893e+00 2.88 -8.110929130e+00 -7.957012668e+00 -6.479975197e+00 2.90 -8.002690615e+00 -8.085105552e+00 -6.470268601e+00 2.92 -7.895317017e+00 -8.211208754e+00 -6.461375961e+00 2.94 -7.789034199e+00 -8.335188787e+00 -6.453435891e+00 2.96 -7.684063392e+00 -8.456924576e+00 -6.446567213e+00 2.98 -7.580618994e+00 -8.576305994e+00 -6.440867702e+00 3.00 -7.478906715e+00 -8.693232267e+00 -6.436413157e+00 3.02 -7.378879987e+00 -8.807839223e+00 -6.431309944e+00 3.04 -7.280829466e+00 -8.919695210e+00 -6.423647240e+00 3.06 -7.185422684e+00 -9.027900963e+00 -6.413443712e+00 3.08 -7.093273742e+00 -9.131627842e+00 -6.400700007e+00 3.10 -7.004938671e+00 -9.230126806e+00 -6.385400966e+00 3.12 -6.920912229e+00 -9.322735479e+00 -6.367518412e+00 3.14 -6.841626000e+00 -9.408883198e+00 -6.347014264e+00 3.16 -6.767447647e+00 -9.488093994e+00 -6.323843803e+00 3.18 -6.698681103e+00 -9.559987589e+00 -6.297958925e+00 3.20 -6.635567493e+00 -9.624278537e+00 -6.269311291e+00 3.22 -6.578286603e+00 -9.680773749e+00 -6.237855378e+00 3.24 -6.526958712e+00 -9.729368725e+00 -6.203551434e+00 3.26 -6.481646658e+00 -9.770042841e+00 -6.166368441e+00 3.28 -6.442358051e+00 -9.802854079e+00 -6.126287176e+00 3.30 -6.409047552e+00 -9.827933541e+00 -6.083303461e+00 3.32 -6.381619222e+00 -9.845480046e+00 -6.037431644e+00 3.34 -6.359928939e+00 -9.855754988e+00 -5.988708319e+00 3.36 -6.343786919e+00 -9.859077536e+00 -5.937196191e+00 3.38 -6.332960409e+00 -9.855820121e+00 -5.882987925e+00 3.40 -6.327176624e+00 -9.846404050e+00 -5.826209764e+00 3.42 -6.326125979e+00 -9.831295018e+00 -5.767024618e+00 3.44 -6.329465720e+00 -9.810998223e+00 -5.705634338e+00 3.46 -6.336823978e+00 -9.786052843e+00 -5.642280891e+00 3.48 -6.347804285e+00 -9.757025655e+00 -5.577246191e+00 3.50 -6.361990566e+00 -9.724503713e+00 -5.510850440e+00 3.52 -6.378952547e+00 -9.689086097e+00 -5.443448933e+00 3.54 -6.398251543e+00 -9.651374933e+00 -5.375427373e+00 3.56 -6.419446499e+00 -9.611965940e+00 -5.307195896e+00 3.58 -6.442100164e+00 -9.571438931e+00 -5.239182039e+00 3.60 -6.465785247e+00 -9.530348692e+00 -5.171822999e+00 3.62 -6.490090379e+00 -9.489216683e+00 -5.105557544e+00 3.64 -6.514625718e+00 -9.448523977e+00 -5.040817916e+00 3.66 -6.539028020e+00 -9.408705728e+00 -4.978022058e+00 3.68 -6.562965033e+00 -9.370147386e+00 -4.917566431e+00 3.70 -6.586139084e+00 -9.333182694e+00 -4.859819610e+00 3.72 -6.608289765e+00 -9.298093437e+00 -4.805116768e+00 3.74 -6.629195670e+00 -9.265110732e+00 -4.753755119e+00 3.76 -6.648675162e+00 -9.234417632e+00 -4.705990289e+00 3.78 -6.666586214e+00 -9.206152689e+00 -4.662033588e+00 3.80 -6.682825399e+00 -9.180414167e+00 -4.622050089e+00 3.82 -6.697326131e+00 -9.157264553e+00 -4.586157446e+00 3.84 -6.710056302e+00 -9.136735065e+00 -4.554425364e+00 3.86 -6.721015460e+00 -9.118829913e+00 -4.526875649e+00 3.88 -6.730231683e+00 -9.103530124e+00 -4.503482782e+00 3.90 -6.737758289e+00 -9.090796794e+00 -4.484174972e+00 3.92 -6.743670510e+00 -9.080573718e+00 -4.468835656e+00 3.94 -6.748062214e+00 -9.072789390e+00 -4.457305425e+00 3.96 -6.751042748e+00 -9.067358406e+00 -4.449384352e+00 3.98 -6.752733934e+00 -9.064182368e+00 -4.444834708e+00 4.00 -6.753267212e+00 -9.063150382e+00 -4.443384042e+00 4.02 -6.753267212e+00 -9.063150382e+00 -4.443384042e+00 4.04 -6.753267212e+00 -9.063150382e+00 -4.443384042e+00 4.06 -6.753267212e+00 -9.063150382e+00 -4.443384042e+00 4.08 -6.753267212e+00 -9.063150382e+00 -4.443384042e+00 4.10 -6.753267212e+00 -9.063150382e+00 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