# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Zhou-X-W-Zimmerman-J-A-Wong-B-M-Hoyt-J-J--Pd-H # implementation = 2008--Zhou-X-W--Pd-H--LAMMPS--ipr1 # composition = HPd3 # 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 3.493025383e+02 nan nan 0.88 3.227136450e+02 nan nan 0.90 2.985702331e+02 nan nan 0.92 2.765630555e+02 nan nan 0.94 2.564459331e+02 nan nan 0.96 2.380640734e+02 3.228081511e+02 3.554336374e+02 0.98 2.212393604e+02 3.004634515e+02 3.311151530e+02 1.00 2.058158018e+02 2.799192035e+02 3.086812152e+02 1.02 1.916143420e+02 2.612095078e+02 2.880940332e+02 1.04 1.784490122e+02 2.439333157e+02 2.691672105e+02 1.06 1.663326951e+02 2.280318878e+02 2.517514333e+02 1.08 1.552020998e+02 2.133801599e+02 2.356967570e+02 1.10 1.449306471e+02 1.997329292e+02 2.208320440e+02 1.12 1.353866933e+02 1.871194516e+02 2.070727147e+02 1.14 1.265127159e+02 1.754711708e+02 1.942769758e+02 1.16 1.182788163e+02 1.645687208e+02 1.824264385e+02 1.18 1.105598176e+02 1.543572792e+02 1.713887194e+02 1.20 1.033523801e+02 1.449078467e+02 1.610663017e+02 1.22 9.665507653e+01 1.361679658e+02 1.515068593e+02 1.24 9.035333036e+01 1.279713566e+02 1.426303601e+02 1.26 8.441066657e+01 1.202372677e+02 1.342900812e+02 1.28 7.885772812e+01 1.130226672e+02 1.264789137e+02 1.30 7.366527698e+01 1.063216187e+02 1.191937486e+02 1.32 6.872774246e+01 1.000369244e+02 1.123371356e+02 1.34 6.405297072e+01 9.408949105e+01 1.058309794e+02 1.36 5.965619854e+01 8.843210041e+01 9.970345678e+01 1.38 5.551472119e+01 8.308493575e+01 9.397315934e+01 1.40 5.157008653e+01 7.806676062e+01 8.858512958e+01 1.42 4.778950809e+01 7.334171417e+01 8.344457769e+01 1.44 4.420112787e+01 6.887024049e+01 7.852008841e+01 1.46 4.081528530e+01 6.463853177e+01 7.386317826e+01 1.48 3.761784985e+01 6.059663739e+01 6.950604708e+01 1.50 3.456513661e+01 5.670284492e+01 6.539103805e+01 1.52 3.163801549e+01 5.296957378e+01 6.146915016e+01 1.54 2.881701379e+01 4.944482116e+01 5.771975659e+01 1.56 2.612080326e+01 4.613244269e+01 5.411398913e+01 1.58 2.356419304e+01 4.298510372e+01 5.066528377e+01 1.60 2.115748937e+01 3.996678652e+01 4.738235825e+01 1.62 1.894991887e+01 3.707139768e+01 4.425493282e+01 1.64 1.694054674e+01 3.429233446e+01 4.126197617e+01 1.66 1.510201426e+01 3.162427104e+01 3.839738021e+01 1.68 1.340434641e+01 2.906349306e+01 3.566074309e+01 1.70 1.183853211e+01 2.659731007e+01 3.302233447e+01 1.72 1.040265165e+01 2.421290077e+01 3.046357728e+01 1.74 9.081819958e+00 2.192718458e+01 2.799530817e+01 1.76 7.875270528e+00 1.980707052e+01 2.563537785e+01 1.78 6.767822030e+00 1.788410130e+01 2.339017586e+01 1.80 5.748659167e+00 1.612650633e+01 2.124984862e+01 1.82 4.813594629e+00 1.449868457e+01 1.925897904e+01 1.84 3.957203515e+00 1.298813849e+01 1.742434618e+01 1.86 3.175681732e+00 1.159120648e+01 1.572851930e+01 1.88 2.462861048e+00 1.030197035e+01 1.415540929e+01 1.90 1.802980684e+00 9.103360706e+00 1.269568703e+01 1.92 1.198391877e+00 7.994426747e+00 1.133906218e+01 1.94 6.486429414e-01 6.967367410e+00 1.006441077e+01 1.96 1.493465660e-01 6.016699881e+00 8.874582004e+00 1.98 -2.933709392e-01 5.131989605e+00 7.776903898e+00 2.00 -6.865483363e-01 4.309706281e+00 6.775496164e+00 2.02 -1.038632704e+00 3.548627692e+00 5.859071011e+00 2.04 -1.352308317e+00 2.845235074e+00 5.015849086e+00 2.06 -1.629518441e+00 2.199389532e+00 4.235441944e+00 2.08 -1.873130256e+00 1.606021154e+00 3.512663282e+00 2.10 -2.086173286e+00 1.066172384e+00 2.844374020e+00 2.12 -2.271588008e+00 5.726522791e-01 2.227772112e+00 2.14 -2.432107256e+00 1.204412844e-01 1.659930601e+00 2.16 -2.570166922e+00 -2.909655617e-01 1.137848237e+00 2.18 -2.687617978e+00 -6.647520632e-01 6.569563143e-01 2.20 -2.786087177e+00 -1.002591022e+00 2.152627746e-01 2.22 -2.867707167e+00 -1.306225866e+00 -1.877233079e-01 2.24 -2.934516635e+00 -1.577481777e+00 -5.542480579e-01 2.26 -2.987774324e+00 -1.818322854e+00 -8.863691044e-01 2.28 -3.030335834e+00 -2.030993124e+00 -1.188043479e+00 2.30 -3.059342609e+00 -2.218410308e+00 -1.461491134e+00 2.32 -3.075301466e+00 -2.384458927e+00 -1.706903872e+00 2.34 -3.079772276e+00 -2.528264001e+00 -1.924746525e+00 2.36 -3.074625321e+00 -2.652135926e+00 -2.116551557e+00 2.38 -3.062065530e+00 -2.757958647e+00 -2.286314734e+00 2.40 -3.043853541e+00 -2.847450545e+00 -2.439226403e+00 2.42 -3.016322215e+00 -2.922127396e+00 -2.571307335e+00 2.44 -2.981046863e+00 -2.983177599e+00 -2.685968567e+00 2.46 -2.938718693e+00 -3.031281718e+00 -2.784481988e+00 2.48 -2.890033998e+00 -3.067526482e+00 -2.868023909e+00 2.50 -2.835687241e+00 -3.092853733e+00 -2.937675879e+00 2.52 -2.776365771e+00 -3.108155910e+00 -2.994424321e+00 2.54 -2.712652567e+00 -3.114265047e+00 -3.039041217e+00 2.56 -2.645034269e+00 -3.111839583e+00 -3.072063309e+00 2.58 -2.574321015e+00 -3.101347633e+00 -3.094301531e+00 2.60 -2.501290119e+00 -3.083186448e+00 -3.106640305e+00 2.62 -2.426960355e+00 -3.057799947e+00 -3.110155146e+00 2.64 -2.352740122e+00 -3.026187620e+00 -3.106372093e+00 2.66 -2.280300924e+00 -2.989354306e+00 -3.097705012e+00 2.68 -2.210738165e+00 -2.948227829e+00 -3.086521831e+00 2.70 -2.140595319e+00 -2.900464394e+00 -3.066976547e+00 2.72 -2.070676875e+00 -2.847559830e+00 -3.040512847e+00 2.74 -2.001161448e+00 -2.791149124e+00 -3.007838252e+00 2.76 -1.932269174e+00 -2.733705615e+00 -2.969693150e+00 2.78 -1.864410088e+00 -2.678690577e+00 -2.926810249e+00 2.80 -1.798551259e+00 -2.627999814e+00 -2.879891144e+00 2.82 -1.735640377e+00 -2.572932187e+00 -2.829584577e+00 2.84 -1.677336472e+00 -2.515415702e+00 -2.776467150e+00 2.86 -1.626796464e+00 -2.455820752e+00 -2.721026000e+00 2.88 -1.574790497e+00 -2.394519247e+00 -2.663485295e+00 2.90 -1.523249191e+00 -2.331883828e+00 -2.604090068e+00 2.92 -1.472704848e+00 -2.268285062e+00 -2.543101672e+00 2.94 -1.423287007e+00 -2.204086256e+00 -2.479597066e+00 2.96 -1.375180805e+00 -2.139635801e+00 -2.413398351e+00 2.98 -1.328352066e+00 -2.075257425e+00 -2.345197991e+00 3.00 -1.282195370e+00 -2.011239301e+00 -2.276066325e+00 3.02 -1.236839688e+00 -1.947823460e+00 -2.207487567e+00 3.04 -1.192460581e+00 -1.885197509e+00 -2.141373738e+00 3.06 -1.149193701e+00 -1.823490888e+00 -2.080043904e+00 3.08 -1.107126845e+00 -1.762778260e+00 -2.026136993e+00 3.10 -1.066250074e+00 -1.703051734e+00 -1.977131410e+00 3.12 -1.026351288e+00 -1.643929099e+00 -1.926287779e+00 3.14 -9.874317464e-01 -1.585443975e+00 -1.875275130e+00 3.16 -9.495200435e-01 -1.527851398e+00 -1.824182991e+00 3.18 -9.126406404e-01 -1.471548561e+00 -1.773097348e+00 3.20 -8.768137562e-01 -1.417113395e+00 -1.722102026e+00 3.22 -8.420552152e-01 -1.365340033e+00 -1.671279964e+00 3.24 -8.083762530e-01 -1.317261106e+00 -1.620714330e+00 3.26 -7.757833203e-01 -1.274142829e+00 -1.570489353e+00 3.28 -7.442778998e-01 -1.236484271e+00 -1.520690797e+00 3.30 -7.138563587e-01 -1.198110656e+00 -1.471406005e+00 3.32 -6.845098311e-01 -1.160357188e+00 -1.422723427e+00 3.34 -6.562242058e-01 -1.123253572e+00 -1.374731633e+00 3.36 -6.289802248e-01 -1.086827103e+00 -1.327517804e+00 3.38 -6.027536578e-01 -1.051102649e+00 -1.281165769e+00 3.40 -5.775156194e-01 -1.016102612e+00 -1.235753690e+00 3.42 -5.532330712e-01 -9.818468754e-01 -1.191351574e+00 3.44 -5.298693642e-01 -9.483527408e-01 -1.148018808e+00 3.46 -5.073849516e-01 -9.156348683e-01 -1.105801973e+00 3.48 -4.857382698e-01 -8.837052159e-01 -1.064733200e+00 3.50 -4.648865130e-01 -8.525729832e-01 -1.024829360e+00 3.52 -4.447866971e-01 -8.222445960e-01 -9.860923169e-01 3.54 -4.253965436e-01 -7.927237072e-01 -9.485104837e-01 3.56 -4.066754134e-01 -7.640112097e-01 -9.120616152e-01 3.58 -3.885852521e-01 -7.361053266e-01 -8.766932551e-01 3.60 -3.710912231e-01 -7.090017140e-01 -8.422068074e-01 3.62 -3.541625333e-01 -6.826935967e-01 -8.085893322e-01 3.64 -3.377726825e-01 -6.571719910e-01 -7.758934569e-01 3.66 -3.218999960e-01 -6.324259149e-01 -7.442052020e-01 3.68 -3.065274501e-01 -6.084426591e-01 -7.136484356e-01 3.70 -2.916427934e-01 -5.852081086e-01 -6.843906299e-01 3.72 -2.772379986e-01 -5.627070234e-01 -6.566505144e-01 3.74 -2.633088689e-01 -5.409234021e-01 -6.307088579e-01 3.76 -2.498543087e-01 -5.198408066e-01 -6.069242673e-01 3.78 -2.368753630e-01 -4.994426558e-01 -5.857838809e-01 3.80 -2.243745389e-01 -4.797125857e-01 -5.652179496e-01 3.82 -2.123544423e-01 -4.606346222e-01 -5.450744590e-01 3.84 -2.008171845e-01 -4.421935218e-01 -5.255697320e-01 3.86 -1.897632090e-01 -4.243747956e-01 -5.067009995e-01 3.88 -1.791905554e-01 -4.071649785e-01 -4.884644143e-01 3.90 -1.690944688e-01 -3.905514905e-01 -4.708550359e-01 3.92 -1.594667092e-01 -3.745227983e-01 -4.538666492e-01 3.94 -1.502956860e-01 -3.590681147e-01 -4.374917504e-01 3.96 -1.415666896e-01 -3.441774429e-01 -4.217213841e-01 3.98 -1.332620002e-01 -3.298411431e-01 -4.065451169e-01 4.00 -1.253618251e-01 -3.160498492e-01 -3.919509483e-01 4.02 -1.178450932e-01 -3.027939870e-01 -3.779252487e-01 4.04 -1.106900670e-01 -2.900503421e-01 -3.644528130e-01 4.06 -1.038753506e-01 -2.777670660e-01 -3.515167308e-01 4.08 -9.738061755e-02 -2.659404768e-01 -3.390986309e-01 4.10 -9.118704976e-02 -2.545709804e-01 -3.271785069e-01 4.12 -8.527740547e-02 -2.436577625e-01 -3.157350799e-01 4.14 -7.963606486e-02 -2.331979542e-01 -3.047457526e-01 4.16 -7.424911558e-02 -2.231858099e-01 -2.941868665e-01 4.18 -6.903970674e-02 -2.136120269e-01 -2.840339974e-01 4.20 -6.395884176e-02 -2.044636707e-01 -2.742619779e-01 4.22 -5.902097639e-02 -1.957240139e-01 -2.648454351e-01 4.24 -5.424905460e-02 -1.873727855e-01 -2.557588967e-01 4.26 -4.967980049e-02 -1.793867577e-01 -2.469770821e-01 4.28 -4.537518232e-02 -1.717403411e-01 -2.384754061e-01 4.30 -4.144211102e-02 -1.643991559e-01 -2.302300177e-01 4.32 -3.806451439e-02 -1.573138431e-01 -2.222182221e-01 4.34 -3.555225022e-02 -1.504612816e-01 -2.144188594e-01 4.36 -3.441349608e-02 -1.438220110e-01 -2.068123073e-01 4.38 -3.381171902e-02 -1.373779191e-01 -1.993808341e-01 4.40 -3.267268657e-02 -1.311089064e-01 -1.921088512e-01 4.42 -3.160757159e-02 -1.250126141e-01 -1.849828827e-01 4.44 -3.059625881e-02 -1.190909242e-01 -1.779916436e-01 4.46 -2.958798822e-02 -1.133446489e-01 -1.711262169e-01 4.48 -2.857899549e-02 -1.077737947e-01 -1.643799786e-01 4.50 -2.757007727e-02 -1.023789521e-01 -1.577483348e-01 4.52 -2.656442633e-02 -9.716431239e-02 -1.512287826e-01 4.54 -2.564767040e-02 -9.214337153e-02 -1.448207586e-01 4.56 -2.486488179e-02 -8.734778677e-02 -1.385252937e-01 4.58 -2.419801509e-02 -8.284003552e-02 -1.323447168e-01 4.60 -2.362400959e-02 -7.873156318e-02 -1.262824986e-01 4.62 -2.311652913e-02 -7.520675724e-02 -1.203429130e-01 4.64 -2.264740833e-02 -7.217903792e-02 -1.145305577e-01 4.66 -2.218840002e-02 -6.879477556e-02 -1.088384893e-01 4.68 -2.171302092e-02 -6.542069995e-02 -1.032047728e-01 4.70 -2.120517013e-02 -6.206239195e-02 -9.763590815e-02 4.72 -2.064812842e-02 -5.873491188e-02 -9.215282576e-02 4.74 -2.002220308e-02 -5.545331664e-02 -8.677625396e-02 4.76 -1.931362734e-02 -5.223203436e-02 -8.152594774e-02 4.78 -1.851066843e-02 -4.908412122e-02 -7.641998281e-02 4.80 -1.763633874e-02 -4.602097558e-02 -7.147395250e-02 4.82 -1.676742072e-02 -4.305213677e-02 -6.670031792e-02 4.84 -1.591117156e-02 -4.018465581e-02 -6.210807183e-02 4.86 -1.506762083e-02 -3.742305411e-02 -5.770280282e-02 4.88 -1.423676470e-02 -3.476987678e-02 -5.348664242e-02 4.90 -1.341862428e-02 -3.222580413e-02 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