# 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 = H3Pd # 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 1.945923874e+02 nan nan 0.88 1.765178067e+02 nan nan 0.90 1.602854878e+02 nan nan 0.92 1.455887663e+02 nan nan 0.94 1.322237965e+02 nan nan 0.96 1.201147574e+02 1.762518767e+02 1.983330469e+02 0.98 1.091566095e+02 1.612000014e+02 1.817816730e+02 1.00 9.923269639e+01 1.474470268e+02 1.665979476e+02 1.02 9.019515570e+01 1.350317848e+02 1.527511169e+02 1.04 8.191877875e+01 1.236496002e+02 1.401260802e+02 1.06 7.442342830e+01 1.132653253e+02 1.286124768e+02 1.08 6.765069909e+01 1.038075126e+02 1.181179422e+02 1.10 6.147863654e+01 9.507616514e+01 1.085097225e+02 1.12 5.583935005e+01 8.709693916e+01 9.971639443e+01 1.14 5.067606869e+01 7.984364538e+01 9.161867234e+01 1.16 4.596694075e+01 7.312800027e+01 8.420443954e+01 1.18 4.161790113e+01 6.690432980e+01 7.737492453e+01 1.20 3.762710304e+01 6.122223627e+01 7.104396399e+01 1.22 3.402208740e+01 5.606191316e+01 6.525503658e+01 1.24 3.070086166e+01 5.127773567e+01 5.997039820e+01 1.26 2.762770781e+01 4.681729355e+01 5.505787885e+01 1.28 2.483425989e+01 4.272439091e+01 5.052339773e+01 1.30 2.231291796e+01 3.900932930e+01 4.637717767e+01 1.32 1.997117861e+01 3.559906642e+01 4.254720220e+01 1.34 1.780450692e+01 3.243220902e+01 3.896366868e+01 1.36 1.582877450e+01 2.947213945e+01 3.564505688e+01 1.38 1.405820004e+01 2.673499231e+01 3.260626499e+01 1.40 1.246955205e+01 2.423653477e+01 2.981676490e+01 1.42 1.102315158e+01 2.195168697e+01 2.719518506e+01 1.44 9.701455976e+00 1.983985401e+01 2.471597581e+01 1.46 8.493455703e+00 1.788634904e+01 2.241989839e+01 1.48 7.398687450e+00 1.605899956e+01 2.033576361e+01 1.50 6.391651917e+00 1.433244759e+01 1.843862000e+01 1.52 5.457861585e+00 1.275327255e+01 1.667637200e+01 1.54 4.585384161e+00 1.135415155e+01 1.503248450e+01 1.56 3.785945799e+00 1.012539061e+01 1.351267345e+01 1.58 3.069446020e+00 9.007923056e+00 1.213380160e+01 1.60 2.433179808e+00 7.967428685e+00 1.088917885e+01 1.62 1.854426017e+00 6.999444258e+00 9.742577156e+00 1.64 1.328125966e+00 6.099571023e+00 8.668621084e+00 1.66 8.487245284e-01 5.264735399e+00 7.663914188e+00 1.68 4.112970491e-01 4.492182085e+00 6.729826569e+00 1.70 1.426288588e-02 3.772926432e+00 5.853619387e+00 1.72 -3.413747965e-01 3.098187707e+00 5.025097143e+00 1.74 -6.550255084e-01 2.475701176e+00 4.253350498e+00 1.76 -9.286333181e-01 1.912030403e+00 3.548031970e+00 1.78 -1.168272575e+00 1.408745027e+00 2.914361703e+00 1.80 -1.378815739e+00 9.558580318e-01 2.342240258e+00 1.82 -1.563092046e+00 5.412697989e-01 1.816450561e+00 1.84 -1.723150200e+00 1.645025084e-01 1.333766192e+00 1.86 -1.860265091e+00 -1.753160286e-01 8.917085979e-01 1.88 -1.976579822e+00 -4.804573164e-01 4.879928278e-01 1.90 -2.078445092e+00 -7.566880776e-01 1.206229734e-01 1.92 -2.164608132e+00 -1.003982944e+00 -2.144375502e-01 1.94 -2.235187436e+00 -1.225089717e+00 -5.271713431e-01 1.96 -2.290529461e+00 -1.421875150e+00 -8.131605143e-01 1.98 -2.330813476e+00 -1.598379826e+00 -1.067033604e+00 2.00 -2.358442153e+00 -1.754906413e+00 -1.286192731e+00 2.02 -2.376460497e+00 -1.891328436e+00 -1.471950572e+00 2.04 -2.385642002e+00 -2.008625205e+00 -1.632020368e+00 2.06 -2.386135896e+00 -2.106460859e+00 -1.772717001e+00 2.08 -2.378893947e+00 -2.186255106e+00 -1.895436270e+00 2.10 -2.364939843e+00 -2.250899273e+00 -2.000887530e+00 2.12 -2.345173512e+00 -2.302202409e+00 -2.090212302e+00 2.14 -2.320325360e+00 -2.342386699e+00 -2.165205483e+00 2.16 -2.290857315e+00 -2.372977771e+00 -2.227814484e+00 2.18 -2.255848102e+00 -2.394788830e+00 -2.280332632e+00 2.20 -2.215541688e+00 -2.408406092e+00 -2.323392016e+00 2.22 -2.170606276e+00 -2.414014520e+00 -2.356861537e+00 2.24 -2.121078116e+00 -2.412419954e+00 -2.381356706e+00 2.26 -2.067953583e+00 -2.404563597e+00 -2.397542483e+00 2.28 -2.011640446e+00 -2.391453787e+00 -2.405444093e+00 2.30 -1.952688075e+00 -2.374196272e+00 -2.404951044e+00 2.32 -1.892598217e+00 -2.353923575e+00 -2.396714725e+00 2.34 -1.833278823e+00 -2.329385885e+00 -2.381821202e+00 2.36 -1.774453488e+00 -2.300747826e+00 -2.361676829e+00 2.38 -1.716265127e+00 -2.268441403e+00 -2.337779344e+00 2.40 -1.659079238e+00 -2.232885505e+00 -2.311325904e+00 2.42 -1.602174140e+00 -2.194465906e+00 -2.281567566e+00 2.44 -1.545544247e+00 -2.153413324e+00 -2.248464591e+00 2.46 -1.489424163e+00 -2.109613180e+00 -2.212385539e+00 2.48 -1.434013240e+00 -2.063499906e+00 -2.173682735e+00 2.50 -1.379472098e+00 -2.015479870e+00 -2.132686255e+00 2.52 -1.325923997e+00 -1.965998947e+00 -2.089699101e+00 2.54 -1.273098302e+00 -1.914999971e+00 -2.044420017e+00 2.56 -1.220347505e+00 -1.861775694e+00 -1.995922813e+00 2.58 -1.168112632e+00 -1.806945896e+00 -1.944992814e+00 2.60 -1.116837196e+00 -1.751224968e+00 -1.892702013e+00 2.62 -1.067102550e+00 -1.695268886e+00 -1.840261793e+00 2.64 -1.019662321e+00 -1.639873618e+00 -1.788956635e+00 2.66 -9.752233139e-01 -1.582250728e+00 -1.740097231e+00 2.68 -9.340971140e-01 -1.521486563e+00 -1.694387420e+00 2.70 -8.944396158e-01 -1.458489058e+00 -1.648307969e+00 2.72 -8.546056749e-01 -1.395185904e+00 -1.601698372e+00 2.74 -8.136803372e-01 -1.333947237e+00 -1.554856235e+00 2.76 -7.726444566e-01 -1.276749818e+00 -1.508096699e+00 2.78 -7.325358587e-01 -1.224855471e+00 -1.461711431e+00 2.80 -6.944646677e-01 -1.178415143e+00 -1.415948891e+00 2.82 -6.588258385e-01 -1.134037615e+00 -1.371001258e+00 2.84 -6.258036938e-01 -1.090673197e+00 -1.326998820e+00 2.86 -5.959998650e-01 -1.048389961e+00 -1.284009667e+00 2.88 -5.685222726e-01 -1.007253243e+00 -1.241883470e+00 2.90 -5.425267692e-01 -9.673242774e-01 -1.200547889e+00 2.92 -5.182094644e-01 -9.286581011e-01 -1.159909380e+00 2.94 -4.956357123e-01 -8.913009505e-01 -1.116550128e+00 2.96 -4.747430650e-01 -8.552874765e-01 -1.069890284e+00 2.98 -4.552425094e-01 -8.206381638e-01 -1.021601154e+00 3.00 -4.366372741e-01 -7.873573811e-01 -9.735526808e-01 3.02 -4.189181053e-01 -7.554324635e-01 -9.275462694e-01 3.04 -4.021634119e-01 -7.248341601e-01 -8.850678592e-01 3.06 -3.865307867e-01 -6.955186616e-01 -8.471080711e-01 3.08 -3.723013774e-01 -6.674312044e-01 -8.140631795e-01 3.10 -3.591270818e-01 -6.403743812e-01 -7.851496934e-01 3.12 -3.461525280e-01 -6.129532584e-01 -7.574116318e-01 3.14 -3.336394281e-01 -5.851387038e-01 -7.304857388e-01 3.16 -3.215717560e-01 -5.574411854e-01 -7.043582891e-01 3.18 -3.099338099e-01 -5.304587166e-01 -6.790154665e-01 3.20 -2.987102929e-01 -5.048171973e-01 -6.544438234e-01 3.22 -2.878862892e-01 -4.811230183e-01 -6.306306166e-01 3.24 -2.774472334e-01 -4.599375970e-01 -6.075640165e-01 3.26 -2.673789957e-01 -4.417841248e-01 -5.852331769e-01 3.28 -2.576678310e-01 -4.268661511e-01 -5.636281541e-01 3.30 -2.483003886e-01 -4.124222665e-01 -5.427396789e-01 3.32 -2.392637553e-01 -3.984517904e-01 -5.225588379e-01 3.34 -2.305454663e-01 -3.849399624e-01 -5.030766533e-01 3.36 -2.221334507e-01 -3.718723956e-01 -4.842835862e-01 3.38 -2.140161142e-01 -3.592350396e-01 -4.661690957e-01 3.40 -2.061823312e-01 -3.470142608e-01 -4.487211716e-01 3.42 -1.986214266e-01 -3.351967972e-01 -4.319259908e-01 3.44 -1.913231807e-01 -3.237697755e-01 -4.157677144e-01 3.46 -1.842778525e-01 -3.127207479e-01 -4.002283728e-01 3.48 -1.774761998e-01 -3.020376123e-01 -3.852880275e-01 3.50 -1.709094101e-01 -2.917086669e-01 -3.709249732e-01 3.52 -1.645691316e-01 -2.817225872e-01 -3.571162296e-01 3.54 -1.584474625e-01 -2.720683722e-01 -3.438380267e-01 3.56 -1.525369311e-01 -2.627353605e-01 -3.310658642e-01 3.58 -1.468304992e-01 -2.537132360e-01 -3.186991912e-01 3.60 -1.413214697e-01 -2.449919409e-01 -3.061790312e-01 3.62 -1.360035161e-01 -2.365617035e-01 -2.935126906e-01 3.64 -1.308706600e-01 -2.284130283e-01 -2.808644864e-01 3.66 -1.259171984e-01 -2.205366609e-01 -2.684244304e-01 3.68 -1.211377134e-01 -2.129235489e-01 -2.563911879e-01 3.70 -1.165270067e-01 -2.055648710e-01 -2.449584783e-01 3.72 -1.120800389e-01 -1.984520296e-01 -2.343068056e-01 3.74 -1.077919515e-01 -1.915766152e-01 -2.246028655e-01 3.76 -1.036580288e-01 -1.849303984e-01 -2.160094711e-01 3.78 -9.967362105e-02 -1.785053714e-01 -2.087226405e-01 3.80 -9.583414425e-02 -1.722937324e-01 -2.019248332e-01 3.82 -9.213509371e-02 -1.662879039e-01 -1.952815028e-01 3.84 -8.857195580e-02 -1.604805142e-01 -1.888447551e-01 3.86 -8.514020916e-02 -1.548644283e-01 -1.826077050e-01 3.88 -8.183537059e-02 -1.494327968e-01 -1.765637765e-01 3.90 -7.865299059e-02 -1.441790426e-01 -1.707066758e-01 3.92 -7.558859834e-02 -1.390968711e-01 -1.650303971e-01 3.94 -7.263772836e-02 -1.341803048e-01 -1.595292180e-01 3.96 -6.979598339e-02 -1.294236805e-01 -1.541976904e-01 3.98 -6.705907304e-02 -1.248216677e-01 -1.490306603e-01 4.00 -6.442275210e-02 -1.203693085e-01 -1.440232226e-01 4.02 -6.188287976e-02 -1.160619535e-01 -1.391706876e-01 4.04 -5.943545728e-02 -1.118820652e-01 -1.344686153e-01 4.06 -5.707675746e-02 -1.077845611e-01 -1.299127762e-01 4.08 -5.480326249e-02 -1.037740347e-01 -1.254991211e-01 4.10 -5.261165043e-02 -9.986066646e-02 -1.212237956e-01 4.12 -5.050275092e-02 -9.605536651e-02 -1.170831032e-01 4.14 -4.820429303e-02 -9.236887832e-02 -1.130734509e-01 4.16 -4.531645538e-02 -8.881092852e-02 -1.091913582e-01 4.18 -4.189383683e-02 -8.538954338e-02 -1.054334711e-01 4.20 -3.805700553e-02 -8.211058258e-02 -1.017964968e-01 4.22 -3.399978643e-02 -7.897741066e-02 -9.827718560e-02 4.24 -2.991902155e-02 -7.599069531e-02 -9.487234320e-02 4.26 -2.600090895e-02 -7.314838842e-02 -9.157882703e-02 4.28 -2.240823355e-02 -7.044592325e-02 -8.839348207e-02 4.30 -1.927272705e-02 -6.786931681e-02 -8.531314869e-02 4.32 -1.668863970e-02 -6.538843072e-02 -8.233467986e-02 4.34 -1.471135195e-02 -6.299777641e-02 -7.945497001e-02 4.36 -1.335882237e-02 -6.069336819e-02 -7.667089120e-02 4.38 -1.252892983e-02 -5.845594447e-02 -7.397930794e-02 4.40 -1.184927183e-02 -5.608638592e-02 -7.137708782e-02 4.42 -1.127467585e-02 -5.355712442e-02 -6.886116332e-02 4.44 -1.078516590e-02 -5.092292677e-02 -6.642850984e-02 4.46 -1.032840157e-02 -4.824380559e-02 -6.407612265e-02 4.48 -9.898146237e-03 -4.558143512e-02 -6.180105364e-02 4.50 -9.492539276e-03 -4.299516118e-02 -5.960043084e-02 4.52 -9.112665842e-03 -4.053864708e-02 -5.747151896e-02 4.54 -8.843849233e-03 -3.825738215e-02 -5.541175521e-02 4.56 -8.726870474e-03 -3.618649443e-02 -5.341866227e-02 4.58 -8.741948703e-03 -3.434924385e-02 -5.148990545e-02 4.60 -8.865767741e-03 -3.275611355e-02 -4.962330815e-02 4.62 -9.070793877e-03 -3.140399307e-02 -4.781686321e-02 4.64 -9.333529152e-03 -3.026407456e-02 -4.606865894e-02 4.66 -9.624002956e-03 -2.918764775e-02 -4.436544031e-02 4.68 -9.900484055e-03 -2.809378103e-02 -4.263921869e-02 4.70 -1.012767612e-02 -2.698321155e-02 -4.089101295e-02 4.72 -1.028022472e-02 -2.586679646e-02 -3.913703395e-02 4.74 -1.034291105e-02 -2.475601916e-02 -3.739444319e-02 4.76 -1.030801185e-02 -2.366252315e-02 -3.568065244e-02 4.78 -1.016932037e-02 -2.259755843e-02 -3.401264445e-02 4.80 -9.953222498e-03 -2.157143789e-02 -3.240618080e-02 4.82 -9.736415088e-03 -2.059283395e-02 -3.087480642e-02 4.84 -9.525769497e-03 -1.966946167e-02 -2.942961260e-02 4.86 -9.321109933e-03 -1.880727361e-02 -2.807889113e-02 4.88 -9.122265706e-03 -1.801014298e-02 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