# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--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 2.570492069e+02 nan 0.80 nan nan nan nan nan nan nan nan 2.382408166e+02 nan 0.82 nan nan nan nan nan nan nan nan 2.212176674e+02 nan 0.84 nan nan nan nan nan 1.806320560e+02 nan nan 2.058662973e+02 nan 0.86 nan nan nan nan nan 1.687973888e+02 nan nan 1.918273803e+02 nan 0.88 nan nan nan nan nan 1.578635356e+02 nan nan 1.790942073e+02 nan 0.90 nan nan nan nan nan 1.477581400e+02 nan nan 1.675868729e+02 nan 0.92 nan nan nan nan nan 1.384278577e+02 nan nan 1.570420787e+02 nan 0.94 nan nan nan 2.756045078e+02 2.756272081e+02 1.299963457e+02 nan nan 1.473408760e+02 1.957422671e+02 0.96 nan 1.828076656e+02 nan 2.583933258e+02 2.583587636e+02 1.225067488e+02 1.862914603e+02 nan 1.385281720e+02 1.838102872e+02 0.98 nan 1.719238159e+02 nan 2.427160876e+02 2.426024554e+02 1.157777953e+02 1.751923330e+02 nan 1.306108480e+02 1.727636639e+02 1.00 nan 1.619901409e+02 nan 2.284176945e+02 2.282453802e+02 1.096903159e+02 1.649411932e+02 nan 1.233610661e+02 1.626107638e+02 1.02 nan 1.528732716e+02 nan 2.151996045e+02 2.150651871e+02 1.042448231e+02 1.554696003e+02 nan 1.167213824e+02 1.532457190e+02 1.04 nan 1.445646403e+02 nan 2.030747656e+02 2.029906862e+02 9.933859683e+01 1.467190480e+02 nan 1.106526672e+02 1.446804152e+02 1.06 nan 1.368859319e+02 nan 1.918996749e+02 1.918609331e+02 9.471972893e+01 1.386680518e+02 1.810139940e+02 1.050837896e+02 1.367391021e+02 1.08 1.814431396e+02 1.296488714e+02 1.675655573e+02 1.816411325e+02 1.817023935e+02 9.044742387e+01 1.312176775e+02 1.712356700e+02 9.987431977e+01 1.294649214e+02 1.10 1.718229419e+02 1.229753619e+02 1.585775450e+02 1.721152816e+02 1.722655216e+02 8.643986729e+01 1.242306926e+02 1.622435554e+02 9.499706648e+01 1.229465477e+02 1.12 1.629289805e+02 1.167520899e+02 1.501818624e+02 1.631767872e+02 1.633442992e+02 8.274427078e+01 1.178545126e+02 1.539140540e+02 9.046906645e+01 1.170773095e+02 1.14 1.547465537e+02 1.110331135e+02 1.424483373e+02 1.548738175e+02 1.550042319e+02 7.935837447e+01 1.121546535e+02 1.462058770e+02 8.631100791e+01 1.116011067e+02 1.16 1.470735369e+02 1.056931873e+02 1.353611330e+02 1.471094470e+02 1.472137249e+02 7.623833029e+01 1.069964531e+02 1.389420467e+02 8.243530048e+01 1.063609549e+02 1.18 1.400473163e+02 1.007217128e+02 1.287673370e+02 1.400296841e+02 1.401049342e+02 7.331495239e+01 1.022077493e+02 1.322508734e+02 7.884905957e+01 1.015207921e+02 1.20 1.333908841e+02 9.607465073e+01 1.226026209e+02 1.333631987e+02 1.334160509e+02 7.053424836e+01 9.768844814e+01 1.259490424e+02 7.555312932e+01 9.701113048e+01 1.22 1.271111131e+02 9.179201989e+01 1.168677326e+02 1.270666841e+02 1.270915801e+02 6.790821882e+01 9.348707164e+01 1.200130794e+02 7.255858661e+01 9.276979493e+01 1.24 1.211821551e+02 8.782574798e+01 1.114621068e+02 1.211457577e+02 1.211235342e+02 6.537019803e+01 8.956288644e+01 1.144438726e+02 6.984228437e+01 8.873938794e+01 1.26 1.156347353e+02 8.414424454e+01 1.065097664e+02 1.156317439e+02 1.155764348e+02 6.304388764e+01 8.588455145e+01 1.092889832e+02 6.744023339e+01 8.489241080e+01 1.28 1.105064810e+02 8.068923966e+01 1.019086141e+02 1.105174326e+02 1.104565769e+02 6.085834050e+01 8.239170503e+01 1.045485067e+02 6.525859364e+01 8.126065636e+01 1.30 1.057566343e+02 7.745685639e+01 9.760384108e+01 1.057785043e+02 1.057392850e+02 5.880878585e+01 7.909096526e+01 1.001633240e+02 6.323027476e+01 7.792502704e+01 1.32 1.013537465e+02 7.445222062e+01 9.358041632e+01 1.013774176e+02 1.013508346e+02 5.687346447e+01 7.596170574e+01 9.605814588e+01 6.130833685e+01 7.491756980e+01 1.34 9.725926186e+01 7.164413951e+01 8.989600739e+01 9.724958344e+01 9.719218200e+01 5.506943560e+01 7.299199615e+01 9.223400269e+01 5.948480255e+01 7.223288850e+01 1.36 9.342219634e+01 6.901975280e+01 8.651841311e+01 9.336484191e+01 9.327176345e+01 5.341769769e+01 7.025654719e+01 8.869473688e+01 5.774359638e+01 6.980846178e+01 1.38 8.984660085e+01 6.658238229e+01 8.335095272e+01 8.974263568e+01 8.964351090e+01 5.190740883e+01 6.773623335e+01 8.538696162e+01 5.614432580e+01 6.759601999e+01 1.40 8.650504332e+01 6.429890771e+01 8.030493217e+01 8.638932131e+01 8.632483755e+01 5.049443154e+01 6.548765218e+01 8.222607634e+01 5.462967038e+01 6.553675768e+01 1.42 8.331788278e+01 6.215916737e+01 7.739145689e+01 8.322954304e+01 8.322183730e+01 4.915408909e+01 6.339210526e+01 7.914071957e+01 5.314646777e+01 6.353058593e+01 1.44 8.031186407e+01 6.016319071e+01 7.464107262e+01 8.028848530e+01 8.034108223e+01 4.786790051e+01 6.144441364e+01 7.622221872e+01 5.170582297e+01 6.171997749e+01 1.46 7.742153761e+01 5.831078243e+01 7.207614392e+01 7.747185370e+01 7.756912037e+01 4.666283709e+01 5.964223922e+01 7.345931209e+01 5.029120380e+01 6.001761002e+01 1.48 7.463521215e+01 5.659779290e+01 6.965743884e+01 7.475994125e+01 7.488151990e+01 4.554957943e+01 5.797958839e+01 7.086415384e+01 4.891183666e+01 5.842994805e+01 1.50 7.197706458e+01 5.503153639e+01 6.731831798e+01 7.218501292e+01 7.232444826e+01 4.451573688e+01 5.644392470e+01 6.844224989e+01 4.759432774e+01 5.693024873e+01 1.52 6.949202939e+01 5.362239498e+01 6.504033078e+01 6.975803345e+01 6.991466320e+01 4.354836829e+01 5.500833180e+01 6.619276070e+01 4.638073171e+01 5.548729841e+01 1.54 6.722596162e+01 5.234237430e+01 6.284677140e+01 6.748330809e+01 6.764351915e+01 4.263623420e+01 5.365156189e+01 6.411337393e+01 4.527266402e+01 5.409782486e+01 1.56 6.514948420e+01 5.113691816e+01 6.077238630e+01 6.534673722e+01 6.549044690e+01 4.177045818e+01 5.238178928e+01 6.219929395e+01 4.425279742e+01 5.274810187e+01 1.58 6.321868675e+01 4.997432410e+01 5.886203922e+01 6.333932861e+01 6.344799730e+01 4.095731645e+01 5.120811126e+01 6.043165981e+01 4.330702197e+01 5.144027108e+01 1.60 6.139250452e+01 4.887103689e+01 5.714210919e+01 6.145596916e+01 6.152521055e+01 4.020760579e+01 5.013901385e+01 5.878953413e+01 4.242569428e+01 5.018517334e+01 1.62 5.967488873e+01 4.786400013e+01 5.560273954e+01 5.969699379e+01 5.972644127e+01 3.952668660e+01 4.911724482e+01 5.724901572e+01 4.159551342e+01 4.898989448e+01 1.64 5.808939435e+01 4.692543641e+01 5.422002486e+01 5.805971326e+01 5.804784704e+01 3.890983017e+01 4.816284364e+01 5.579081082e+01 4.078844445e+01 4.784542976e+01 1.66 5.663742169e+01 4.610782184e+01 5.297874970e+01 5.654475763e+01 5.648971813e+01 3.835218098e+01 4.721836097e+01 5.443292831e+01 4.003794833e+01 4.673636123e+01 1.68 5.529934317e+01 4.532162146e+01 5.185644970e+01 5.514060156e+01 5.504094142e+01 3.784206882e+01 4.627455013e+01 5.318641775e+01 3.933409584e+01 4.566741649e+01 1.70 5.403906804e+01 4.453136697e+01 5.083348132e+01 5.382669741e+01 5.368470444e+01 3.736573871e+01 4.534428663e+01 5.202642654e+01 3.868568728e+01 4.464153459e+01 1.72 5.282299065e+01 4.374000446e+01 4.990776704e+01 5.258421018e+01 5.241010471e+01 3.692393459e+01 4.443942012e+01 5.091357254e+01 3.809196157e+01 4.365401785e+01 1.74 5.165303589e+01 4.297039385e+01 4.903276474e+01 5.142397929e+01 5.123328299e+01 3.651823968e+01 4.357046101e+01 4.984404417e+01 3.754703739e+01 4.271226068e+01 1.76 5.053906668e+01 4.224248301e+01 4.825849206e+01 5.035409398e+01 5.016802072e+01 3.614471698e+01 4.273258094e+01 4.882579195e+01 3.705171039e+01 4.182476852e+01 1.78 4.947961004e+01 4.157101617e+01 4.751756078e+01 4.936220528e+01 4.920187483e+01 3.579852798e+01 4.191453137e+01 4.786206452e+01 3.659896216e+01 4.099921831e+01 1.80 4.847733368e+01 4.091778733e+01 4.678698316e+01 4.843626845e+01 4.831539512e+01 3.547202195e+01 4.110817317e+01 4.696694631e+01 3.618154487e+01 4.024328213e+01 1.82 4.754880648e+01 4.034309561e+01 4.606333977e+01 4.756184809e+01 4.748501434e+01 3.515802485e+01 4.032525425e+01 4.614053070e+01 3.579609043e+01 3.956288864e+01 1.84 4.669862668e+01 3.978960386e+01 4.535868379e+01 4.674232450e+01 4.670730744e+01 3.486110373e+01 3.958394433e+01 4.537819016e+01 3.544488559e+01 3.895572132e+01 1.86 4.591550815e+01 3.924357497e+01 4.466663569e+01 4.597861043e+01 4.598187758e+01 3.457558977e+01 3.889113505e+01 4.467452192e+01 3.513415676e+01 3.840772009e+01 1.88 4.518996244e+01 3.870489039e+01 4.397943390e+01 4.526911951e+01 4.530833897e+01 3.429794017e+01 3.825385058e+01 4.402016610e+01 3.486083341e+01 3.790916019e+01 1.90 4.452312977e+01 3.817663446e+01 4.329468388e+01 4.461144769e+01 4.468400365e+01 3.402794216e+01 3.766249773e+01 4.340393326e+01 3.461674702e+01 3.746411251e+01 1.92 4.389845313e+01 3.766230225e+01 4.261966822e+01 4.399563074e+01 4.409898227e+01 2.917949427e+01 3.714077547e+01 4.281035788e+01 3.187884418e+01 3.706358973e+01 1.94 4.330223926e+01 3.716964236e+01 4.196843075e+01 4.341104281e+01 4.354035895e+01 2.365230918e+01 3.667331524e+01 4.223577829e+01 2.527882604e+01 3.670082239e+01 1.96 4.272193858e+01 3.670328437e+01 4.134529210e+01 4.284679223e+01 4.299380905e+01 1.928362798e+01 3.625455918e+01 4.160337648e+01 1.973508226e+01 3.636943753e+01 1.98 4.215328926e+01 3.626433432e+01 4.075004961e+01 4.229096357e+01 4.244519644e+01 1.578308876e+01 3.587647389e+01 4.103316244e+01 1.511876214e+01 3.606996954e+01 2.00 4.161256699e+01 3.504099800e+01 4.018588453e+01 4.174983843e+01 4.189830332e+01 1.294701793e+01 3.553106461e+01 4.048650088e+01 1.143811070e+01 3.580964154e+01 2.02 4.099364065e+01 3.262758103e+01 3.956795624e+01 4.112029186e+01 4.125502490e+01 1.006746739e+01 3.517822586e+01 3.993023295e+01 8.242673103e+00 3.552436738e+01 2.04 4.046542933e+01 2.834664878e+01 3.899648495e+01 4.057559373e+01 4.069203220e+01 7.775841639e+00 3.487630866e+01 3.942222398e+01 5.903002275e+00 3.528661357e+01 2.06 3.994619660e+01 2.262331824e+01 3.841379722e+01 4.003769335e+01 4.013313274e+01 5.627168472e+00 3.459235653e+01 3.892742054e+01 4.006331100e+00 3.504338096e+01 2.08 3.944327545e+01 1.792198127e+01 3.782697401e+01 3.951718688e+01 3.958902008e+01 3.689285648e+00 2.999976061e+01 3.844165931e+01 2.430096804e+00 3.478881328e+01 2.10 3.896328993e+01 1.411733572e+01 3.725899403e+01 3.901798409e+01 3.906224329e+01 2.124085308e+00 2.324058890e+01 3.796386960e+01 1.118886415e+00 3.146520952e+01 2.12 3.849776847e+01 1.100884769e+01 3.672528678e+01 3.853116428e+01 3.854629463e+01 8.838057570e-01 1.777274598e+01 3.749251512e+01 4.325759232e-03 2.299661810e+01 2.14 3.803765404e+01 8.409759848e+00 3.623183242e+01 3.804635984e+01 3.803359733e+01 -1.367562369e-01 1.334222988e+01 3.702743318e+01 -9.804571701e-01 1.644536940e+01 2.16 3.757597278e+01 6.211445970e+00 3.577697795e+01 3.755712041e+01 3.752022642e+01 -1.028596973e+00 9.795370649e+00 3.657197465e+01 -1.856709071e+00 1.139245962e+01 2.18 3.711157297e+01 4.338206103e+00 3.535838158e+01 3.707117648e+01 3.701528930e+01 -1.856522050e+00 6.964243759e+00 3.613262296e+01 -2.626018364e+00 7.508981670e+00 2.20 3.665215298e+01 2.725427198e+00 2.735820615e+01 3.659665085e+01 3.652658420e+01 -2.670617347e+00 4.789255814e+00 3.571395784e+01 -3.303617749e+00 4.542142942e+00 2.22 3.620875711e+01 1.391409541e+00 2.066545082e+01 3.614276427e+01 3.606184767e+01 -3.096507465e+00 3.116825182e+00 2.939832064e+01 -3.569442221e+00 2.370084065e+00 2.24 3.579080664e+01 2.533493869e-01 1.573822059e+01 3.362205810e+01 3.143809458e+01 -3.321817668e+00 1.788776723e+00 2.311752294e+01 -3.777502691e+00 7.837068211e-01 2.26 2.994901473e+01 -7.806124198e-01 1.210106029e+01 2.726890258e+01 2.413402172e+01 -3.560443306e+00 6.974493624e-01 1.810293516e+01 -3.981059624e+00 -4.063351460e-01 2.28 2.400367327e+01 -1.750323029e+00 9.382782773e+00 2.147886154e+01 1.891185848e+01 -3.780532900e+00 -2.303518905e-01 1.409463893e+01 -4.171473051e+00 -1.341863408e+00 2.30 1.933189022e+01 -2.664404152e+00 7.357593200e+00 1.700568627e+01 1.502631462e+01 -3.972233289e+00 -1.020291839e+00 1.075929425e+01 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