# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Zhou-M-Fu-B-Hou-Q-et-al--Zr # implementation = 2022--Zhou-M--Zr--LAMMPS--ipr1 # composition = Zr # 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 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 nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 1.629983709e+03 nan 0.86 nan nan nan nan nan nan nan nan 1.466968036e+03 nan 0.88 nan nan nan nan nan nan nan nan 1.322516405e+03 nan 0.90 nan nan nan nan nan nan nan nan 1.194043759e+03 nan 0.92 nan nan nan nan nan 9.633731115e+02 nan nan 1.079738716e+03 nan 0.94 nan nan nan nan nan 8.734879756e+02 nan nan 9.765048507e+02 nan 0.96 nan nan nan nan nan 7.943469815e+02 nan nan 8.834783613e+02 nan 0.98 nan nan nan nan nan 7.237439570e+02 nan nan 8.009099384e+02 nan 1.00 nan nan nan nan nan 6.598468599e+02 nan nan 7.274363881e+02 nan 1.02 nan nan nan nan nan 6.017572036e+02 nan nan 6.614357366e+02 nan 1.04 nan nan nan 1.488615211e+03 1.488038005e+03 5.499269689e+02 nan nan 6.023958620e+02 9.178465320e+02 1.06 nan 8.034521224e+02 nan 1.365404511e+03 1.364973136e+03 5.031045586e+02 8.422110753e+02 nan 5.497543533e+02 8.378888256e+02 1.08 nan 7.353361635e+02 nan 1.254724462e+03 1.254542739e+03 4.599319257e+02 7.681940930e+02 nan 5.028191295e+02 7.656566085e+02 1.10 nan 6.728734167e+02 nan 1.154424267e+03 1.154567625e+03 4.216233233e+02 7.023356068e+02 nan 4.604730623e+02 7.009051169e+02 1.12 nan 6.152610722e+02 nan 1.062153706e+03 1.062752721e+03 3.877326221e+02 6.430549247e+02 nan 4.217112924e+02 6.428461106e+02 1.14 nan 5.627169759e+02 nan 9.766592080e+02 9.778863289e+02 3.565867144e+02 5.894559022e+02 nan 3.861001985e+02 5.902253835e+02 1.16 nan 5.159858789e+02 nan 8.980741579e+02 8.997006995e+02 3.276032311e+02 5.406980411e+02 8.170421949e+02 3.540782303e+02 5.425956504e+02 1.18 8.257852633e+02 4.738481830e+02 7.255058162e+02 8.275567917e+02 8.287800065e+02 3.005928812e+02 4.960172319e+02 7.537972913e+02 3.254145759e+02 4.995730341e+02 1.20 7.632615992e+02 4.352569140e+02 6.655859860e+02 7.640842615e+02 7.647016102e+02 2.755830735e+02 4.552052674e+02 6.960955237e+02 2.995163221e+02 4.606191878e+02 1.22 7.061363259e+02 3.999093485e+02 6.118561414e+02 7.062496660e+02 7.065186285e+02 2.527801862e+02 4.185521136e+02 6.427926438e+02 2.759829508e+02 4.250206858e+02 1.24 6.533598842e+02 3.676175124e+02 5.643889373e+02 6.532464386e+02 6.532665961e+02 2.327642412e+02 3.859887188e+02 5.935670631e+02 2.542188047e+02 3.919289890e+02 1.26 6.045370018e+02 3.380950689e+02 5.216668066e+02 6.042884281e+02 6.040251296e+02 2.148847225e+02 3.567370673e+02 5.479944607e+02 2.340207996e+02 3.616935182e+02 1.28 5.592733502e+02 3.110191074e+02 4.823286695e+02 5.586985288e+02 5.580903894e+02 1.983707222e+02 3.302555574e+02 5.054601205e+02 2.156563150e+02 3.347992090e+02 1.30 5.168368940e+02 2.859444585e+02 4.458220041e+02 5.161022834e+02 5.153624269e+02 1.828536916e+02 3.061276199e+02 4.660128023e+02 1.989614092e+02 3.100065158e+02 1.32 4.772510353e+02 2.627670327e+02 4.118577046e+02 4.766571408e+02 4.760776113e+02 1.681472236e+02 2.838698396e+02 4.302350285e+02 1.836185781e+02 2.867500146e+02 1.34 4.406312030e+02 2.415636186e+02 3.804942487e+02 4.402464396e+02 4.398844503e+02 1.543709701e+02 2.632886190e+02 3.977155759e+02 1.694972088e+02 2.648968575e+02 1.36 4.069187348e+02 2.225038396e+02 3.516687298e+02 4.067428873e+02 4.065890410e+02 1.415307829e+02 2.443321773e+02 3.679235438e+02 1.562358178e+02 2.443552129e+02 1.38 3.766432456e+02 2.053580322e+02 3.251036515e+02 3.765239912e+02 3.764219056e+02 1.294569028e+02 2.264829887e+02 3.409952040e+02 1.437272636e+02 2.258204431e+02 1.40 3.500005926e+02 1.898854700e+02 3.008828316e+02 3.497216158e+02 3.494522695e+02 1.183320175e+02 2.096844288e+02 3.167397531e+02 1.322545033e+02 2.097900340e+02 1.42 3.257769984e+02 1.757977336e+02 2.790719795e+02 3.253834622e+02 3.249892075e+02 1.083419196e+02 1.943188686e+02 2.943642023e+02 1.219224382e+02 1.953199412e+02 1.44 3.032254281e+02 1.629646228e+02 2.594889772e+02 3.028694981e+02 3.025007531e+02 9.949387496e+01 1.802492303e+02 2.734366101e+02 1.125003210e+02 1.818358016e+02 1.46 2.821337529e+02 1.513013948e+02 2.418273265e+02 2.819397039e+02 2.817262962e+02 9.166514390e+01 1.671449922e+02 2.538032647e+02 1.038154972e+02 1.692155873e+02 1.48 2.623926565e+02 1.406698327e+02 2.256653940e+02 2.624365323e+02 2.624617703e+02 8.461856212e+01 1.551867522e+02 2.354456053e+02 9.572669736e+01 1.573913162e+02 1.50 2.438810625e+02 1.309248639e+02 2.105936143e+02 2.442014303e+02 2.445097914e+02 7.812745533e+01 1.442371110e+02 2.186031015e+02 8.813484369e+01 1.462581699e+02 1.52 2.265027652e+02 1.219148227e+02 1.963012190e+02 2.271050861e+02 2.277025591e+02 7.202128721e+01 1.338803981e+02 2.033360083e+02 8.101640137e+01 1.356956569e+02 1.54 2.105394144e+02 1.136678780e+02 1.827846153e+02 2.113013791e+02 2.120656183e+02 6.619196328e+01 1.239744353e+02 1.894876322e+02 7.439953969e+01 1.257724390e+02 1.56 1.962844057e+02 1.062191845e+02 1.700720240e+02 1.969561805e+02 1.976364944e+02 6.055522536e+01 1.146017799e+02 1.769350492e+02 6.825629949e+01 1.165749467e+02 1.58 1.833641497e+02 9.930870395e+01 1.578345115e+02 1.837338801e+02 1.841164640e+02 5.504759016e+01 1.058719473e+02 1.654329250e+02 6.260732408e+01 1.079138890e+02 1.60 1.714613148e+02 9.269968053e+01 1.462577680e+02 1.714700615e+02 1.714921692e+02 4.984964716e+01 9.793058634e+01 1.547895705e+02 5.749364675e+01 9.971747318e+01 1.62 1.604878462e+02 8.626359115e+01 1.360831384e+02 1.602983389e+02 1.601168497e+02 4.536607031e+01 9.083839792e+01 1.449051212e+02 5.287375762e+01 9.211225384e+01 1.64 1.503732566e+02 8.015486936e+01 1.272635796e+02 1.501409447e+02 1.499094583e+02 4.159238072e+01 8.443124627e+01 1.356563587e+02 4.865497556e+01 8.513864689e+01 1.66 1.410384869e+02 7.467238357e+01 1.193048045e+02 1.408021143e+02 1.405612984e+02 3.830500964e+01 7.855169606e+01 1.269133294e+02 4.476033962e+01 7.881492564e+01 1.68 1.323384487e+02 6.967484217e+01 1.119403942e+02 1.320962344e+02 1.318469019e+02 3.534743616e+01 7.309393822e+01 1.185319970e+02 4.111423981e+01 7.307236872e+01 1.70 1.240884952e+02 6.499412078e+01 1.051131239e+02 1.238548743e+02 1.236144376e+02 3.266609346e+01 6.799046091e+01 1.104985950e+02 3.770152679e+01 6.777193445e+01 1.72 1.161026222e+02 6.066667030e+01 9.879245281e+01 1.159134546e+02 1.157195380e+02 3.022599569e+01 6.319384074e+01 1.028991644e+02 3.457552807e+01 6.276827053e+01 1.74 1.082053150e+02 5.664653285e+01 9.294249656e+01 1.081165228e+02 1.080247073e+02 2.799249865e+01 5.866054916e+01 9.571506370e+01 3.173180786e+01 5.794194443e+01 1.76 1.004601833e+02 5.281935852e+01 8.748793902e+01 1.005097265e+02 1.005576066e+02 2.591578411e+01 5.435300381e+01 8.913740100e+01 2.908325710e+01 5.328133137e+01 1.78 9.339488955e+01 4.915573476e+01 8.234886461e+01 9.354497366e+01 9.369498588e+01 2.394745426e+01 5.024691419e+01 8.338683281e+01 2.657324878e+01 4.895687476e+01 1.80 8.738502988e+01 4.565332970e+01 7.745034963e+01 8.754425150e+01 8.770490530e+01 2.204562416e+01 4.634030031e+01 7.821017291e+01 2.418776577e+01 4.509463215e+01 1.82 8.203428234e+01 4.226503873e+01 7.271575481e+01 8.215649018e+01 8.228131615e+01 2.017263301e+01 4.266012497e+01 7.339907660e+01 2.190508946e+01 4.156984832e+01 1.84 7.705402323e+01 3.898389624e+01 6.806418731e+01 7.712497304e+01 7.719931291e+01 1.829446304e+01 3.923641831e+01 6.887671068e+01 1.970603926e+01 3.829594603e+01 1.86 7.234562102e+01 3.585068589e+01 6.346056663e+01 7.236233885e+01 7.238269749e+01 1.642028906e+01 3.608365166e+01 6.464404888e+01 1.760216225e+01 3.525150340e+01 1.88 6.792445935e+01 3.290249305e+01 5.906956105e+01 6.789788453e+01 6.787461588e+01 1.469687485e+01 3.326788616e+01 6.070281389e+01 1.566540771e+01 3.245459491e+01 1.90 6.381279885e+01 3.013874798e+01 5.510268206e+01 6.377079108e+01 6.373114368e+01 1.326938755e+01 3.081387875e+01 5.705273759e+01 1.399479017e+01 2.992576979e+01 1.92 6.001658656e+01 2.756049144e+01 5.147346475e+01 5.997877402e+01 5.994197666e+01 1.207215557e+01 2.861822792e+01 5.367217074e+01 1.257119530e+01 2.766208341e+01 1.94 5.651287645e+01 2.513461377e+01 4.802390970e+01 5.648415009e+01 5.645505687e+01 1.099525442e+01 2.658889329e+01 5.053076824e+01 1.129475237e+01 2.563891747e+01 1.96 5.327000252e+01 2.281203672e+01 4.469639700e+01 5.324796398e+01 5.322448456e+01 9.980900073e+00 2.466332820e+01 4.759788995e+01 1.009789113e+01 2.382552696e+01 1.98 5.025822667e+01 2.054870346e+01 4.153806740e+01 5.024019936e+01 5.022014018e+01 9.021627526e+00 2.280740921e+01 4.484179860e+01 8.949121261e+00 2.218314081e+01 2.00 4.744875744e+01 1.832269951e+01 3.857476023e+01 4.743325546e+01 4.741554378e+01 8.120213829e+00 2.099398105e+01 4.222895839e+01 7.831494287e+00 2.067582150e+01 2.02 4.481247102e+01 1.614578633e+01 3.582772490e+01 4.479925476e+01 4.478396612e+01 7.279008741e+00 1.920142581e+01 3.972742118e+01 6.734864710e+00 1.926936132e+01 2.04 4.231935487e+01 1.406285260e+01 3.330326860e+01 4.230891733e+01 4.229678758e+01 6.496552779e+00 1.741797226e+01 3.732725561e+01 5.684035050e+00 1.793068139e+01 2.06 3.993760035e+01 1.211890357e+01 3.097411464e+01 3.993039219e+01 3.992202993e+01 5.764729585e+00 1.562339464e+01 3.502819539e+01 4.734609239e+00 1.662721099e+01 2.08 3.763291614e+01 1.033126882e+01 2.879950571e+01 3.762923707e+01 3.762503401e+01 5.073936658e+00 1.384553375e+01 3.280501595e+01 3.923295801e+00 1.532678963e+01 2.10 3.536775701e+01 8.719663315e+00 2.673816624e+01 3.536788093e+01 3.536815940e+01 4.415483281e+00 1.217944056e+01 3.059533945e+01 3.204625363e+00 1.399738864e+01 2.12 3.310143445e+01 7.280321308e+00 2.475358946e+01 3.310568151e+01 3.311071448e+01 3.780325934e+00 1.071224866e+01 2.834616963e+01 2.538285815e+00 1.260711719e+01 2.14 3.079824178e+01 5.994369260e+00 2.281535971e+01 3.080704817e+01 3.081706519e+01 3.158928259e+00 9.404431868e+00 2.602156207e+01 1.899385748e+00 1.113871020e+01 2.16 2.847986005e+01 4.838724821e+00 2.089809210e+01 2.849324403e+01 2.850794058e+01 2.540626305e+00 8.195632168e+00 2.364408657e+01 1.279554935e+00 9.667540887e+00 2.18 2.620327010e+01 3.792984830e+00 1.898156697e+01 2.622034925e+01 2.623856735e+01 1.914802235e+00 7.038222181e+00 2.128013898e+01 6.738345067e-01 8.305877592e+00 2.20 2.400019003e+01 2.840018988e+00 1.705104638e+01 2.401970171e+01 2.403999035e+01 1.272854593e+00 5.918113381e+00 1.900497272e+01 7.718673934e-02 7.109943202e+00 2.22 2.180101766e+01 1.962174256e+00 1.510514780e+01 2.182134776e+01 2.184201748e+01 6.108991293e-01 4.832817110e+00 1.683564256e+01 -5.145627669e-01 5.978652581e+00 2.24 1.957844620e+01 1.146781919e+00 1.316824437e+01 1.959772174e+01 1.961692804e+01 -6.701607592e-02 3.783636756e+00 1.476078435e+01 -1.100732298e+00 4.857025918e+00 2.26 1.735519578e+01 3.896271338e-01 1.128191891e+01 1.737257991e+01 1.738959192e+01 -7.425881714e-01 2.780899846e+00 1.279901697e+01 -1.672890703e+00 3.731809094e+00 2.28 1.520957470e+01 -3.071533287e-01 9.504167861e+00 1.522490848e+01 1.523969107e+01 -1.388239222e+00 1.841203394e+00 1.098635151e+01 -2.214356126e+00 2.641012663e+00 2.30 1.319581630e+01 -9.413163842e-01 7.873646476e+00 1.320898370e+01 1.322152059e+01 -1.979039510e+00 9.742473160e-01 9.335897955e+00 -2.709175996e+00 1.621668180e+00 2.32 1.132654760e+01 -1.511885066e+00 6.404543142e+00 1.133747415e+01 1.134776645e+01 -2.499070908e+00 1.808142296e-01 7.841474400e+00 -3.148504345e+00 6.943910562e-01 2.34 9.635964526e+00 -2.020006131e+00 5.118210844e+00 9.644546892e+00 9.652558894e+00 -2.939074762e+00 -5.347218784e-01 6.495149245e+00 -3.527257283e+00 -1.202577830e-01 2.36 8.132421420e+00 -2.471015467e+00 4.006870320e+00 8.138515838e+00 8.144165861e+00 -3.300632815e+00 -1.176872644e+00 5.279108945e+00 -3.848168158e+00 -8.218670048e-01 2.38 6.797984898e+00 -2.872650868e+00 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