# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Sivaraman-G-Csanyi-G-Vazquez-Mayagoitia-A-et-al--Hf-O # implementation = 2022--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 2024-11-27 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 nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan 3.083208573e+02 nan nan nan nan 0.80 nan nan nan nan nan 2.848943982e+02 nan nan nan nan 0.82 nan nan nan nan nan 2.631087971e+02 nan nan 3.047648897e+02 nan 0.84 nan nan nan nan nan 2.433843446e+02 nan nan 2.826517314e+02 nan 0.86 nan nan nan nan nan 2.261620026e+02 nan nan 2.627895785e+02 nan 0.88 nan nan nan nan nan 2.105423629e+02 nan nan 2.450532752e+02 nan 0.90 nan 3.087409646e+02 nan nan nan 1.961818965e+02 nan nan 2.288522098e+02 3.083764133e+02 0.92 nan 2.885140411e+02 nan nan nan 1.830378197e+02 2.927823051e+02 nan 2.138374128e+02 2.878546331e+02 0.94 nan 2.699385872e+02 nan nan nan 1.709054262e+02 2.737226669e+02 nan 1.998644566e+02 2.693660253e+02 0.96 nan 2.528365240e+02 nan nan nan 1.596873801e+02 2.561439909e+02 nan 1.867746023e+02 2.523346124e+02 0.98 nan 2.370200536e+02 3.106690357e+02 nan nan 1.492451708e+02 2.399918185e+02 nan 1.746214442e+02 2.371440858e+02 1.00 nan 2.225835011e+02 2.920131445e+02 nan 3.184562808e+02 1.395188371e+02 2.253225704e+02 3.003043504e+02 1.634199727e+02 2.232602845e+02 1.02 3.001708042e+02 2.093320870e+02 2.748404410e+02 2.994948146e+02 2.993210193e+02 1.306082573e+02 2.122361346e+02 2.823850510e+02 1.531390463e+02 2.100440905e+02 1.04 2.826219889e+02 1.970573032e+02 2.588599432e+02 2.821248543e+02 2.819797618e+02 1.222181391e+02 2.002374115e+02 2.656470794e+02 1.436702175e+02 1.973558686e+02 1.06 2.662158157e+02 1.853871072e+02 2.441340848e+02 2.661469275e+02 2.660732956e+02 1.141878777e+02 1.888411341e+02 2.501946173e+02 1.349124094e+02 1.853736562e+02 1.08 2.508381125e+02 1.746069273e+02 2.300506947e+02 2.511966953e+02 2.512954820e+02 1.065480652e+02 1.779800771e+02 2.358706857e+02 1.268135414e+02 1.744346438e+02 1.10 2.366698411e+02 1.647834046e+02 2.166449542e+02 2.372251322e+02 2.374517535e+02 9.939148945e+01 1.677381036e+02 2.225887156e+02 1.193724399e+02 1.644347011e+02 1.12 2.236116086e+02 1.556769573e+02 2.042936638e+02 2.241072733e+02 2.243361376e+02 9.290030898e+01 1.581872069e+02 2.103647543e+02 1.125762727e+02 1.550831951e+02 1.14 2.116058460e+02 1.472640765e+02 1.932874545e+02 2.118644703e+02 2.120154977e+02 8.727756674e+01 1.493039530e+02 1.991504204e+02 1.063302132e+02 1.462789226e+02 1.16 2.007070027e+02 1.392996798e+02 1.832686241e+02 2.005978371e+02 2.006450836e+02 8.241252822e+01 1.409212760e+02 1.888414597e+02 1.004243178e+02 1.381137235e+02 1.18 1.904542582e+02 1.317112890e+02 1.740008119e+02 1.901898431e+02 1.901555403e+02 7.803909969e+01 1.330036696e+02 1.791939366e+02 9.473319384e+01 1.306435563e+02 1.20 1.808318799e+02 1.246863046e+02 1.653665049e+02 1.805322586e+02 1.803936610e+02 7.396800863e+01 1.256557410e+02 1.701715772e+02 8.927438904e+01 1.238471420e+02 1.22 1.718746055e+02 1.181469094e+02 1.574064255e+02 1.714733484e+02 1.712111377e+02 7.026154452e+01 1.189108101e+02 1.616202292e+02 8.409211552e+01 1.176528053e+02 1.24 1.632864940e+02 1.118764596e+02 1.496535009e+02 1.628909121e+02 1.625708017e+02 6.675640982e+01 1.128205199e+02 1.534429806e+02 7.922240822e+01 1.116616381e+02 1.26 1.551081082e+02 1.059915722e+02 1.420773854e+02 1.548175859e+02 1.545528489e+02 6.339392940e+01 1.072116440e+02 1.456069815e+02 7.472740310e+01 1.057994021e+02 1.28 1.473956381e+02 1.005540690e+02 1.347664183e+02 1.472735941e+02 1.471490175e+02 6.014169192e+01 1.018785258e+02 1.381996866e+02 7.048263301e+01 1.000790239e+02 1.30 1.401834910e+02 9.536254773e+01 1.278896936e+02 1.402023602e+02 1.402174765e+02 5.703753160e+01 9.671919939e+01 1.312324171e+02 6.644085748e+01 9.457062837e+01 1.32 1.331963970e+02 9.034138607e+01 1.215462251e+02 1.334681870e+02 1.336252371e+02 5.414469967e+01 9.173762402e+01 1.246154447e+02 6.263897218e+01 8.944109714e+01 1.34 1.264890053e+02 8.557164036e+01 1.155514580e+02 1.269940234e+02 1.272495643e+02 5.147114534e+01 8.699428929e+01 1.184263613e+02 5.910365480e+01 8.485189987e+01 1.36 1.201754265e+02 8.115922564e+01 1.097885103e+02 1.208239496e+02 1.211305455e+02 4.898630505e+01 8.249056405e+01 1.126746175e+02 5.579683814e+01 8.056102900e+01 1.38 1.144396899e+02 7.708852632e+01 1.043023958e+02 1.149944903e+02 1.152945885e+02 4.670055232e+01 7.819346332e+01 1.073572122e+02 5.269298698e+01 7.647378150e+01 1.40 1.093032274e+02 7.317006355e+01 9.903544518e+01 1.095418297e+02 1.097796342e+02 4.448922077e+01 7.413963846e+01 1.024230795e+02 4.984109300e+01 7.260803954e+01 1.42 1.043749594e+02 6.938542578e+01 9.410929957e+01 1.043530518e+02 1.045093196e+02 4.236704781e+01 7.032355599e+01 9.770647740e+01 4.720925719e+01 6.885226153e+01 1.44 9.968486579e+01 6.578830600e+01 8.965539467e+01 9.947831384e+01 9.953994386e+01 4.035810584e+01 6.675607070e+01 9.324576446e+01 4.476477716e+01 6.522224524e+01 1.46 9.522931323e+01 6.243079073e+01 8.571845401e+01 9.490903827e+01 9.488234356e+01 3.851132886e+01 6.343062696e+01 8.900634202e+01 4.251949552e+01 6.174034463e+01 1.48 9.093690119e+01 5.932910818e+01 8.209003110e+01 9.061129829e+01 9.051879784e+01 3.681530293e+01 6.019849564e+01 8.500251179e+01 4.045877461e+01 5.842006771e+01 1.50 8.686676039e+01 5.643202743e+01 7.854330160e+01 8.653468272e+01 8.636350861e+01 3.518155037e+01 5.703327207e+01 8.116743530e+01 3.850948800e+01 5.532006664e+01 1.52 8.303333451e+01 5.360707132e+01 7.509777761e+01 8.267545445e+01 8.241752328e+01 3.362698263e+01 5.396515992e+01 7.744187963e+01 3.667229347e+01 5.245904580e+01 1.54 7.927641621e+01 5.082140736e+01 7.176790661e+01 7.896049676e+01 7.864148307e+01 3.215553909e+01 5.103332033e+01 7.380179683e+01 3.497300832e+01 4.974569659e+01 1.56 7.561800483e+01 4.810071852e+01 6.849964447e+01 7.541638383e+01 7.507726686e+01 3.071122390e+01 4.828003514e+01 7.030478883e+01 3.340245503e+01 4.720720835e+01 1.58 7.211966462e+01 4.548316703e+01 6.526906660e+01 7.203229820e+01 7.172023908e+01 2.928160703e+01 4.570200184e+01 6.699221146e+01 3.191687553e+01 4.488511635e+01 1.60 6.876757331e+01 4.301273710e+01 6.209926731e+01 6.879500063e+01 6.856793361e+01 2.786907034e+01 4.328727801e+01 6.383870926e+01 3.049662202e+01 4.274242392e+01 1.62 6.552673814e+01 4.073205459e+01 5.900606688e+01 6.568291576e+01 6.558887182e+01 2.647667058e+01 4.105974547e+01 6.082332529e+01 2.912415873e+01 4.072004017e+01 1.64 6.245629661e+01 3.862816046e+01 5.604034927e+01 6.267698175e+01 6.269929166e+01 2.512286122e+01 3.898052513e+01 5.794657323e+01 2.780710947e+01 3.885315725e+01 1.66 5.960176157e+01 3.663920343e+01 5.325950065e+01 5.980353369e+01 5.991105728e+01 2.383296485e+01 3.703186895e+01 5.522042310e+01 2.655260153e+01 3.716005639e+01 1.68 5.694629938e+01 3.474054060e+01 5.066749606e+01 5.706940800e+01 5.723400424e+01 2.261494685e+01 3.524001129e+01 5.261081592e+01 2.536535233e+01 3.562862003e+01 1.70 5.434356519e+01 3.290806078e+01 4.815695151e+01 5.441507295e+01 5.462867062e+01 2.143299110e+01 3.359028474e+01 5.004800951e+01 2.422870096e+01 3.415114796e+01 1.72 5.178721653e+01 3.114972046e+01 4.574534205e+01 5.185010941e+01 5.210033797e+01 2.030894290e+01 3.208518158e+01 4.753479762e+01 2.314178926e+01 3.273384995e+01 1.74 4.928579645e+01 2.947977579e+01 4.346024951e+01 4.938718691e+01 4.965883095e+01 1.927249709e+01 3.070354285e+01 4.508736366e+01 2.209920668e+01 3.139290263e+01 1.76 4.685227541e+01 2.792090143e+01 4.132013029e+01 4.699218374e+01 4.726675364e+01 1.834846071e+01 2.942564230e+01 4.273418966e+01 2.108582318e+01 3.014197226e+01 1.78 4.449907139e+01 2.648364169e+01 3.931490569e+01 4.466636690e+01 4.492526003e+01 1.753267640e+01 2.820279682e+01 4.050783255e+01 2.010741694e+01 2.897769751e+01 1.80 4.222347102e+01 2.515301342e+01 3.735781547e+01 4.241674298e+01 4.265150608e+01 1.675007172e+01 2.702422455e+01 3.842798367e+01 1.917316238e+01 2.785403175e+01 1.82 4.003683681e+01 2.395180885e+01 3.544417106e+01 4.025556732e+01 4.046091540e+01 1.599399654e+01 2.589603931e+01 3.652636817e+01 1.829435557e+01 2.674916564e+01 1.84 3.798045253e+01 2.289163659e+01 3.358378502e+01 3.821611152e+01 3.838357055e+01 1.526620728e+01 2.481953552e+01 3.479492551e+01 1.748307226e+01 2.566205424e+01 1.86 3.610356976e+01 2.194764600e+01 3.179227274e+01 3.632974806e+01 3.644719394e+01 1.456883480e+01 2.378242943e+01 3.322966406e+01 1.674479481e+01 2.459495359e+01 1.88 3.445187290e+01 2.107187565e+01 3.009125941e+01 3.461105154e+01 3.466425173e+01 1.390438547e+01 2.278387700e+01 3.180215295e+01 1.606793299e+01 2.355095917e+01 1.90 3.302707654e+01 2.023360071e+01 2.850799475e+01 3.306751845e+01 3.304652329e+01 1.327573183e+01 2.183213703e+01 3.046221489e+01 1.542216984e+01 2.253366932e+01 1.92 3.167521428e+01 1.942878024e+01 2.707340377e+01 3.161191938e+01 3.153065945e+01 1.268602248e+01 2.093493175e+01 2.917153077e+01 1.479725815e+01 2.154688301e+01 1.94 3.037129541e+01 1.865259333e+01 2.581568220e+01 3.023651738e+01 3.011535878e+01 1.213836645e+01 2.009597943e+01 2.793229924e+01 1.419283762e+01 2.059454032e+01 1.96 2.911629684e+01 1.790000966e+01 2.468915700e+01 2.893212674e+01 2.877709115e+01 1.163510745e+01 1.931823133e+01 2.674486719e+01 1.359653977e+01 1.968107055e+01 1.98 2.791142368e+01 1.716642311e+01 2.367331696e+01 2.769595498e+01 2.750597299e+01 1.117654039e+01 1.859889104e+01 2.561021140e+01 1.300939650e+01 1.881209793e+01 2.00 2.675810414e+01 1.644829385e+01 2.275725004e+01 2.652774780e+01 2.630420493e+01 1.075091338e+01 1.792259544e+01 2.453213145e+01 1.243929443e+01 1.799507651e+01 2.02 2.565383526e+01 1.574244876e+01 2.187404018e+01 2.541098640e+01 2.515955094e+01 1.032483858e+01 1.728199976e+01 2.349653910e+01 1.189629184e+01 1.723846395e+01 2.04 2.459621939e+01 1.504856684e+01 2.102162044e+01 2.434539434e+01 2.407686575e+01 9.891829796e+00 1.667534299e+01 2.248908818e+01 1.139105144e+01 1.655035311e+01 2.06 2.357305354e+01 1.437064725e+01 2.020659803e+01 2.332540170e+01 2.305495732e+01 9.449892233e+00 1.609755002e+01 2.151360599e+01 1.092745451e+01 1.590239393e+01 2.08 2.256837193e+01 1.371558134e+01 1.943536251e+01 2.234283321e+01 2.208972187e+01 8.999904239e+00 1.554071394e+01 2.057556442e+01 1.049780913e+01 1.525334932e+01 2.10 2.158448199e+01 1.309293501e+01 1.871128231e+01 2.140232953e+01 2.118840226e+01 8.546947351e+00 1.499583626e+01 1.968169694e+01 1.009252129e+01 1.460513852e+01 2.12 2.062632419e+01 1.251413486e+01 1.802758316e+01 2.049765812e+01 2.033383010e+01 8.104222784e+00 1.445556271e+01 1.883926720e+01 9.708411581e+00 1.396300520e+01 2.14 1.970155763e+01 1.198962302e+01 1.738569558e+01 1.962490209e+01 1.951073316e+01 7.682056024e+00 1.391562253e+01 1.804229180e+01 9.348180719e+00 1.333544738e+01 2.16 1.882036392e+01 1.151599114e+01 1.678715459e+01 1.879254262e+01 1.872608120e+01 7.288322400e+00 1.337628608e+01 1.728444388e+01 9.004693581e+00 1.273409551e+01 2.18 1.799475709e+01 1.109898242e+01 1.622712309e+01 1.801011857e+01 1.798709556e+01 6.925169500e+00 1.284231018e+01 1.657284947e+01 8.672381666e+00 1.217310971e+01 2.20 1.723727313e+01 1.073425755e+01 1.569260731e+01 1.728718131e+01 1.730046007e+01 6.587968142e+00 1.230869683e+01 1.591475456e+01 8.353631260e+00 1.166771364e+01 2.22 1.655900779e+01 1.040918051e+01 1.518280970e+01 1.663184447e+01 1.667136888e+01 6.276576153e+00 1.177982717e+01 1.531629466e+01 8.050530850e+00 1.123159692e+01 2.24 1.596582806e+01 1.012683670e+01 1.469809071e+01 1.604803314e+01 1.610177817e+01 5.989960243e+00 1.126935841e+01 1.477023366e+01 7.763736609e+00 1.087188720e+01 2.26 1.541520002e+01 9.881869668e+00 1.423895080e+01 1.550351499e+01 1.556903152e+01 5.726297180e+00 1.079271391e+01 1.424922209e+01 7.495553941e+00 1.054346825e+01 2.28 1.488434184e+01 9.672189553e+00 1.380547821e+01 1.498061205e+01 1.506003412e+01 5.483298160e+00 1.036317112e+01 1.374716224e+01 7.241146682e+00 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