# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Sivaraman-G-Gallington-L-Krishnamoorthy-A-N-et-al--Hf-O # implementation = 2021--Sivaraman-G--Hf-O--LAMMPS--ipr1 # composition = 8 # 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 2022-12-14 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan 1.705180441e+02 nan nan nan nan 0.68 nan nan nan nan nan 1.552386056e+02 nan nan nan nan 0.70 nan nan nan nan nan 1.411736564e+02 nan nan 1.628741053e+02 nan 0.72 nan nan nan nan nan 1.284779773e+02 nan nan 1.485583102e+02 nan 0.74 nan nan nan nan nan 1.170365665e+02 nan nan 1.362244931e+02 nan 0.76 nan nan nan nan nan 1.068250779e+02 nan nan 1.255012871e+02 nan 0.78 nan 1.575313899e+02 nan nan nan 9.788734101e+01 1.602416397e+02 nan 1.159853663e+02 1.567768440e+02 0.80 nan 1.453771963e+02 nan nan nan 9.025025544e+01 1.474186078e+02 nan 1.073053048e+02 1.444571490e+02 0.82 nan 1.344193705e+02 nan nan nan 8.369736324e+01 1.356932999e+02 nan 9.922832040e+01 1.338731671e+02 0.84 nan 1.245167311e+02 1.642723011e+02 nan nan 7.808603124e+01 1.254116436e+02 nan 9.164720771e+01 1.245746579e+02 0.86 1.672951401e+02 1.154883740e+02 1.530496859e+02 1.667126832e+02 1.664436323e+02 7.300259337e+01 1.165513818e+02 1.572504985e+02 8.453289625e+01 1.159928733e+02 0.88 1.556191900e+02 1.071373973e+02 1.426931362e+02 1.551786919e+02 1.549142929e+02 6.808699584e+01 1.086823821e+02 1.460865058e+02 7.787727441e+01 1.079068787e+02 0.90 1.446855667e+02 9.948597890e+01 1.326249495e+02 1.446175073e+02 1.445211073e+02 6.308168462e+01 1.014841979e+02 1.356515064e+02 7.174705826e+01 1.003547898e+02 0.92 1.344318292e+02 9.249216632e+01 1.229632747e+02 1.347938581e+02 1.349182139e+02 5.806720269e+01 9.481231978e+01 1.259784360e+02 6.624274101e+01 9.325112040e+01 0.94 1.250851844e+02 8.621268904e+01 1.140789065e+02 1.256549712e+02 1.259462671e+02 5.332309938e+01 8.857078879e+01 1.172684899e+02 6.142654138e+01 8.655030880e+01 0.96 1.167059298e+02 8.046158646e+01 1.061100263e+02 1.172201446e+02 1.175858313e+02 4.905840378e+01 8.258019139e+01 1.095001632e+02 5.717220430e+01 8.030549658e+01 0.98 1.092067892e+02 7.518316617e+01 9.906473991e+01 1.095269432e+02 1.098382727e+02 4.524816527e+01 7.683382091e+01 1.026041954e+02 5.336794085e+01 7.460829628e+01 1.00 1.025605262e+02 7.034919454e+01 9.303444903e+01 1.025483460e+02 1.026660921e+02 4.190548632e+01 7.140144709e+01 9.644203980e+01 4.993154578e+01 6.956247442e+01 1.02 9.651011411e+01 6.583237344e+01 8.771588587e+01 9.617768270e+01 9.604580549e+01 3.892799603e+01 6.642863253e+01 9.078920887e+01 4.681891191e+01 6.500390597e+01 1.04 9.087613498e+01 6.166806954e+01 8.283190664e+01 9.036017210e+01 9.003790852e+01 3.621427437e+01 6.192989159e+01 8.547325580e+01 4.399536430e+01 6.079129150e+01 1.06 8.567281435e+01 5.781787252e+01 7.821607884e+01 8.507517763e+01 8.464780146e+01 3.368444455e+01 5.781122934e+01 8.045221139e+01 4.136421699e+01 5.684432257e+01 1.08 8.073187392e+01 5.415049225e+01 7.384126721e+01 8.023080682e+01 7.981538381e+01 3.130478637e+01 5.400240417e+01 7.562846519e+01 3.886623563e+01 5.317665562e+01 1.10 7.591244136e+01 5.062517959e+01 6.958334612e+01 7.568763998e+01 7.538977899e+01 2.906702060e+01 5.052566937e+01 7.098315451e+01 3.647633459e+01 4.992895347e+01 1.12 7.122723117e+01 4.733091687e+01 6.541674119e+01 7.136221039e+01 7.125167364e+01 2.702871603e+01 4.736471333e+01 6.654463984e+01 3.414204621e+01 4.706261375e+01 1.14 6.687857933e+01 4.426329059e+01 6.130016786e+01 6.723887107e+01 6.732986906e+01 2.518589158e+01 4.451896983e+01 6.238380339e+01 3.185135873e+01 4.455116825e+01 1.16 6.278690378e+01 4.139608039e+01 5.723240123e+01 6.325806559e+01 6.353273539e+01 2.351361837e+01 4.196938331e+01 5.848304663e+01 2.961657402e+01 4.228024424e+01 1.18 5.898156336e+01 3.874264146e+01 5.335429594e+01 5.944449988e+01 5.983963672e+01 2.200500197e+01 3.972032889e+01 5.485559700e+01 2.745753428e+01 4.015607011e+01 1.20 5.544484992e+01 3.633082261e+01 4.983771699e+01 5.584043727e+01 5.629006005e+01 2.068025497e+01 3.772461303e+01 5.151709123e+01 2.542153925e+01 3.808873115e+01 1.22 5.216554277e+01 3.419574418e+01 4.666332252e+01 5.245676701e+01 5.288893043e+01 1.949745445e+01 3.587592598e+01 4.847117161e+01 2.352394828e+01 3.603044296e+01 1.24 4.915981554e+01 3.229659008e+01 4.381677233e+01 4.930752528e+01 4.964722284e+01 1.843145428e+01 3.409466109e+01 4.569224446e+01 2.176982870e+01 3.396753736e+01 1.26 4.638174275e+01 3.056614342e+01 4.128411909e+01 4.638762610e+01 4.657589454e+01 1.746160376e+01 3.233276283e+01 4.314344834e+01 2.017433775e+01 3.185864704e+01 1.28 4.382464921e+01 2.894716742e+01 3.901229511e+01 4.371183596e+01 4.371240488e+01 1.655145693e+01 3.057399398e+01 4.082085029e+01 1.874418263e+01 2.973780663e+01 1.30 4.149816302e+01 2.739585668e+01 3.695019715e+01 4.128439743e+01 4.110064227e+01 1.567427357e+01 2.880253920e+01 3.870884859e+01 1.747363812e+01 2.766255750e+01 1.32 3.935682553e+01 2.590714500e+01 3.505432941e+01 3.909141722e+01 3.877452814e+01 1.481038965e+01 2.703705015e+01 3.677522289e+01 1.634378538e+01 2.565268576e+01 1.34 3.737125999e+01 2.446980811e+01 3.330412112e+01 3.709350714e+01 3.670183333e+01 1.395522092e+01 2.528204574e+01 3.498448718e+01 1.533870341e+01 2.373936748e+01 1.36 3.556005276e+01 2.307184082e+01 3.172968790e+01 3.527252127e+01 3.485688208e+01 1.312117391e+01 2.356398530e+01 3.331751983e+01 1.444490203e+01 2.197013766e+01 1.38 3.387752171e+01 2.169815715e+01 3.029756759e+01 3.358412982e+01 3.319291334e+01 1.230803924e+01 2.190855242e+01 3.172450000e+01 1.364125731e+01 2.035020216e+01 1.40 3.227732836e+01 2.034749220e+01 2.896166168e+01 3.199876365e+01 3.167298406e+01 1.151669321e+01 2.033616408e+01 3.016684170e+01 1.291044573e+01 1.888910118e+01 1.42 3.072299254e+01 1.903088156e+01 2.768875179e+01 3.049761061e+01 3.026732388e+01 1.075481944e+01 1.886937342e+01 2.862049348e+01 1.223600814e+01 1.759409761e+01 1.44 2.919589184e+01 1.777318136e+01 2.647625816e+01 2.905026397e+01 2.892968460e+01 1.003768491e+01 1.751943332e+01 2.708101064e+01 1.160105980e+01 1.647680028e+01 1.46 2.768045481e+01 1.658902369e+01 2.529117289e+01 2.763127715e+01 2.762320597e+01 9.361825670e+00 1.627773723e+01 2.555426629e+01 1.099453344e+01 1.552602185e+01 1.48 2.617190451e+01 1.549453582e+01 2.409606483e+01 2.622638251e+01 2.632389575e+01 8.719002056e+00 1.514754149e+01 2.406537514e+01 1.041159527e+01 1.471735412e+01 1.50 2.468033119e+01 1.450211649e+01 2.286527728e+01 2.483913573e+01 2.502608305e+01 8.102236725e+00 1.413362229e+01 2.263882772e+01 9.853014788e+00 1.402094474e+01 1.52 2.322927950e+01 1.360957789e+01 2.158489854e+01 2.347810443e+01 2.373112852e+01 7.507062522e+00 1.323419447e+01 2.130187102e+01 9.319067030e+00 1.340305206e+01 1.54 2.187885836e+01 1.280318769e+01 2.026415493e+01 2.217616644e+01 2.246331362e+01 6.932818400e+00 1.244511940e+01 2.006208774e+01 8.806628538e+00 1.283415532e+01 1.56 2.063215495e+01 1.207312391e+01 1.894015460e+01 2.093709423e+01 2.122878061e+01 6.383539909e+00 1.176035972e+01 1.890974785e+01 8.313207349e+00 1.229355592e+01 1.58 1.947762454e+01 1.141007576e+01 1.765708613e+01 1.975969056e+01 2.003361280e+01 5.865168387e+00 1.117186621e+01 1.783529830e+01 7.834267972e+00 1.176837661e+01 1.60 1.840383930e+01 1.080563282e+01 1.642752515e+01 1.863793274e+01 1.887227633e+01 5.382658613e+00 1.066989257e+01 1.683115926e+01 7.367909062e+00 1.125370189e+01 1.62 1.740070654e+01 1.024859905e+01 1.528202205e+01 1.757481775e+01 1.775456006e+01 4.946124905e+00 1.023662818e+01 1.589440948e+01 6.912831181e+00 1.075088258e+01 1.64 1.646081854e+01 9.728368791e+00 1.422615991e+01 1.657032799e+01 1.668796832e+01 4.559390119e+00 9.847090254e+00 1.502018469e+01 6.470030995e+00 1.026521965e+01 1.66 1.558115217e+01 9.243235772e+00 1.325966792e+01 1.562682633e+01 1.568199125e+01 4.222589419e+00 9.478391255e+00 1.420183531e+01 6.041285963e+00 9.800077982e+00 1.68 1.475470166e+01 8.788707240e+00 1.238081683e+01 1.474302138e+01 1.474134557e+01 3.932204866e+00 9.114096416e+00 1.343268118e+01 5.628593240e+00 9.351769924e+00 1.70 1.397562143e+01 8.358630487e+00 1.158797218e+01 1.391828089e+01 1.387063948e+01 3.681687937e+00 8.746683322e+00 1.270734675e+01 5.233132674e+00 8.915879227e+00 1.72 1.324052832e+01 7.950566453e+00 1.088025648e+01 1.315032697e+01 1.306882475e+01 3.462826299e+00 8.376730993e+00 1.202781729e+01 4.858825947e+00 8.487828859e+00 1.74 1.254591369e+01 7.562584068e+00 1.025761178e+01 1.243371760e+01 1.232872795e+01 3.267493045e+00 8.009144859e+00 1.138493214e+01 4.508861601e+00 8.063084100e+00 1.76 1.187754747e+01 7.192689533e+00 9.721663251e+00 1.175388920e+01 1.163585987e+01 3.089918361e+00 7.647796019e+00 1.077914893e+01 4.185038671e+00 7.635704699e+00 1.78 1.124006544e+01 6.844714134e+00 9.267899269e+00 1.111288848e+01 1.098993526e+01 2.928672851e+00 7.292518013e+00 1.021402759e+01 3.888502763e+00 7.209117860e+00 1.80 1.064195152e+01 6.519626128e+00 8.887199046e+00 1.051687820e+01 1.039493188e+01 2.783718802e+00 6.940818684e+00 9.693023195e+00 3.619393395e+00 6.791384469e+00 1.82 1.009030420e+01 6.218701674e+00 8.567118758e+00 9.972144284e+00 9.856433866e+00 2.654839552e+00 6.589357156e+00 9.217863628e+00 3.376692554e+00 6.389192769e+00 1.84 9.585152452e+00 5.936251498e+00 8.293114237e+00 9.478449552e+00 9.373972989e+00 2.540672950e+00 6.236269904e+00 8.786371843e+00 3.156959132e+00 6.004128925e+00 1.86 9.124872117e+00 5.663770196e+00 8.047820071e+00 9.033433994e+00 8.944402998e+00 2.441260489e+00 5.880200697e+00 8.395241559e+00 2.959068364e+00 5.636923374e+00 1.88 8.706896512e+00 5.392407920e+00 7.818281108e+00 8.633737880e+00 8.563467496e+00 2.357558456e+00 5.523340705e+00 8.040367183e+00 2.783343039e+00 5.287887341e+00 1.90 8.327813450e+00 5.115315126e+00 7.595740879e+00 8.274927119e+00 8.225582601e+00 2.288413588e+00 5.169742784e+00 7.716956897e+00 2.629231455e+00 4.957053797e+00 1.92 7.983456693e+00 4.829575445e+00 7.374057080e+00 7.951459290e+00 7.923695350e+00 2.231453498e+00 4.824115020e+00 7.419696171e+00 2.495216671e+00 4.644313650e+00 1.94 7.669015952e+00 4.536838385e+00 7.149527899e+00 7.656968570e+00 7.649764506e+00 2.183558382e+00 4.488851904e+00 7.143002570e+00 2.378882639e+00 4.349531122e+00 1.96 7.379197022e+00 4.242221653e+00 6.919917171e+00 7.384643416e+00 7.395367012e+00 2.141353345e+00 4.165323208e+00 6.883321752e+00 2.277049160e+00 4.072619150e+00 1.98 7.108469686e+00 3.951944164e+00 6.683264015e+00 7.127692013e+00 7.152380872e+00 2.101635268e+00 3.854523847e+00 6.635446285e+00 2.185974672e+00 3.813559084e+00 2.00 6.851440208e+00 3.670873176e+00 6.437200374e+00 6.879882329e+00 6.913685985e+00 2.061649849e+00 3.556991687e+00 6.391351687e+00 2.101615384e+00 3.572359990e+00 2.02 6.605934470e+00 3.401763143e+00 6.179954152e+00 6.637626146e+00 6.674500210e+00 2.019165397e+00 3.272840657e+00 6.144937277e+00 2.020942154e+00 3.348347376e+00 2.04 6.367293469e+00 3.144337658e+00 5.909896813e+00 6.396389773e+00 6.430649818e+00 1.972351060e+00 3.001802387e+00 5.891752089e+00 1.945100381e+00 3.140859984e+00 2.06 6.127516436e+00 2.895363811e+00 5.625639218e+00 6.150529186e+00 6.178810808e+00 1.919537642e+00 2.743472677e+00 5.629645988e+00 1.872794710e+00 2.949705862e+00 2.08 5.880908531e+00 2.650537408e+00 5.327730747e+00 5.896755680e+00 5.918068739e+00 1.858987365e+00 2.499048923e+00 5.359714657e+00 1.803611309e+00 2.774315259e+00 2.10 5.625190512e+00 2.405790554e+00 5.019720140e+00 5.634618763e+00 5.649755898e+00 1.789983994e+00 2.269295921e+00 5.085256038e+00 1.739468165e+00 2.613586950e+00 2.12 5.361515745e+00 2.158386855e+00 4.708576740e+00 5.365923773e+00 5.376094222e+00 1.710894666e+00 2.054808923e+00 4.810056526e+00 1.680209599e+00 2.465734093e+00 2.14 5.093319822e+00 1.907687953e+00 4.398358400e+00 5.093128144e+00 5.098593905e+00 1.605752954e+00 1.856111414e+00 4.536875838e+00 1.625960424e+00 2.331512058e+00 2.16 4.824860179e+00 1.658961893e+00 4.092433812e+00 4.819338551e+00 4.819299418e+00 1.456539710e+00 1.673578868e+00 4.266833255e+00 1.576215532e+00 2.213001283e+00 2.18 4.559298860e+00 1.415190853e+00 3.793812238e+00 4.547096947e+00 4.540212627e+00 1.249034396e+00 1.507469520e+00 3.999263224e+00 1.529507619e+00 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