# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Zr-B # implementation = 2011--Daw-M-S--Zr-B--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 2022-06-09 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 1.771804495e+03 nan nan nan nan 0.80 nan nan nan nan nan 1.610403046e+03 nan nan nan nan 0.82 nan nan nan nan nan 1.465814012e+03 nan nan 1.706423660e+03 nan 0.84 nan nan nan nan nan 1.335966464e+03 nan nan 1.554472058e+03 nan 0.86 nan nan nan nan nan 1.219072623e+03 nan nan 1.417661028e+03 nan 0.88 nan nan nan nan nan 1.113678137e+03 nan nan 1.294245524e+03 nan 0.90 nan 1.696971158e+03 nan nan nan 1.018512075e+03 nan nan 1.182740264e+03 1.715896850e+03 0.92 nan 1.556377067e+03 nan nan nan 9.324419488e+02 1.595303947e+03 nan 1.081841079e+03 1.575187715e+03 0.94 nan 1.428669237e+03 nan nan nan 8.544644808e+02 1.465454682e+03 nan 9.904036622e+02 1.447365571e+03 0.96 nan 1.312508210e+03 nan nan nan 7.837233128e+02 1.347332487e+03 nan 9.074344368e+02 1.331080559e+03 0.98 nan 1.206715764e+03 1.707727247e+03 nan nan 7.194575822e+02 1.239743944e+03 nan 8.320499771e+02 1.225081480e+03 1.00 nan 1.110200482e+03 1.577235265e+03 nan 1.762933792e+03 6.609741953e+02 1.141583697e+03 1.632471381e+03 7.634655172e+02 1.128327980e+03 1.02 1.631282111e+03 1.022057959e+03 1.457765671e+03 1.631337719e+03 1.631367927e+03 6.076644271e+02 1.051872886e+03 1.509384509e+03 7.009860186e+02 1.039949072e+03 1.04 1.510574527e+03 9.414768177e+02 1.348238150e+03 1.510643589e+03 1.510683975e+03 5.590237606e+02 9.697985004e+02 1.396552192e+03 6.440076946e+02 9.591574670e+02 1.06 1.399728836e+03 8.677500099e+02 1.247728287e+03 1.399795514e+03 1.399840240e+03 5.146308734e+02 8.946619110e+02 1.292988670e+03 5.919975551e+02 8.852075397e+02 1.08 1.297847867e+03 8.002172017e+02 1.155441360e+03 1.297889733e+03 1.297924702e+03 4.740982574e+02 8.258186524e+02 1.197848624e+03 5.444826475e+02 8.174197525e+02 1.10 1.204101736e+03 7.382714468e+02 1.070617881e+03 1.204111471e+03 1.204134858e+03 4.370670685e+02 7.626613476e+02 1.110351622e+03 5.010112928e+02 7.552101119e+02 1.12 1.117745768e+03 6.813933099e+02 9.925296606e+02 1.117737395e+03 1.117754885e+03 4.031448463e+02 7.046594002e+02 1.029792639e+03 4.611847308e+02 6.980878325e+02 1.14 1.038111008e+03 6.291404633e+02 9.205751256e+02 1.038100770e+03 1.038114000e+03 3.720119832e+02 6.513465980e+02 9.555398326e+02 4.246681882e+02 6.456070630e+02 1.16 9.645928161e+02 5.811058715e+02 8.542252109e+02 9.645921100e+02 9.645990861e+02 3.434124614e+02 6.023286981e+02 8.870352834e+02 3.911705240e+02 5.973347455e+02 1.18 8.966698777e+02 5.369098940e+02 7.929803067e+02 8.966744091e+02 8.966777423e+02 3.171349808e+02 5.572312064e+02 8.237765904e+02 3.604458720e+02 5.528696226e+02 1.20 8.338572875e+02 4.962185438e+02 7.363767730e+02 8.338728642e+02 8.338830577e+02 2.929687732e+02 5.156881143e+02 7.653137018e+02 3.322425708e+02 5.118609044e+02 1.22 7.757424293e+02 4.587252963e+02 6.840187621e+02 7.757707297e+02 7.757932799e+02 2.707099428e+02 4.773672715e+02 7.112564447e+02 3.063233053e+02 4.740047160e+02 1.24 7.219403767e+02 4.241525651e+02 6.356059572e+02 7.219801406e+02 7.220144364e+02 2.502165885e+02 4.419739891e+02 6.612388434e+02 2.824793038e+02 4.390661408e+02 1.26 6.720779895e+02 3.922314063e+02 5.908095390e+02 6.721311551e+02 6.721712815e+02 2.313392848e+02 4.092821377e+02 6.149310383e+02 2.605294739e+02 4.068440530e+02 1.28 6.258206364e+02 3.627574172e+02 5.493258906e+02 6.258936706e+02 6.259349898e+02 2.139556029e+02 3.790833476e+02 5.720248680e+02 2.403189403e+02 3.771042132e+02 1.30 5.829131544e+02 3.355625907e+02 5.108722498e+02 5.829885162e+02 5.830274508e+02 1.979407007e+02 3.511808764e+02 5.322594470e+02 2.216989051e+02 3.496311703e+02 1.32 5.431214061e+02 3.104506346e+02 4.751880373e+02 5.431604815e+02 5.431903033e+02 1.831561610e+02 3.253845946e+02 4.953835855e+02 2.045387940e+02 3.242133879e+02 1.34 5.061809879e+02 2.872255512e+02 4.420662130e+02 5.061727254e+02 5.061911004e+02 1.694847154e+02 3.015147906e+02 4.611547188e+02 1.887118869e+02 3.006563348e+02 1.36 4.718502828e+02 2.657183214e+02 4.113361480e+02 4.717999954e+02 4.718054427e+02 1.568347201e+02 2.794328793e+02 4.293503628e+02 1.741098890e+02 2.788278178e+02 1.38 4.398960370e+02 2.458004562e+02 3.828335450e+02 4.398401523e+02 4.398383696e+02 1.451431350e+02 2.589972446e+02 3.997827951e+02 1.606424853e+02 2.585917615e+02 1.40 4.101314045e+02 2.273832668e+02 3.563754570e+02 4.101028206e+02 4.100997915e+02 1.343432624e+02 2.400589065e+02 3.722876547e+02 1.482028044e+02 2.398246338e+02 1.42 3.824330114e+02 2.103491593e+02 3.317737155e+02 3.824268880e+02 3.824232860e+02 1.243520589e+02 2.224877750e+02 3.467198714e+02 1.367005971e+02 2.224412608e+02 1.44 3.566368324e+02 1.945697160e+02 3.088632298e+02 3.566459229e+02 3.566420225e+02 1.151003958e+02 2.061693191e+02 3.229221774e+02 1.260651363e+02 2.063257511e+02 1.46 3.325964366e+02 1.799301556e+02 2.875038013e+02 3.326204249e+02 3.326149331e+02 1.065139391e+02 1.910160747e+02 3.007637678e+02 1.162307684e+02 1.913704295e+02 1.48 3.101989552e+02 1.663335252e+02 2.675971880e+02 3.102270954e+02 3.102180691e+02 9.853785139e+01 1.769617296e+02 2.801283840e+02 1.071363359e+02 1.774975236e+02 1.50 2.893189597e+02 1.537049389e+02 2.490561725e+02 2.893527919e+02 2.893480621e+02 9.113515103e+01 1.639267913e+02 2.609097731e+02 9.872911909e+01 1.646172944e+02 1.52 2.698386555e+02 1.420019203e+02 2.317776451e+02 2.698849674e+02 2.698956428e+02 8.425563054e+01 1.518420047e+02 2.430069260e+02 9.094415010e+01 1.526445322e+02 1.54 2.516624507e+02 1.311663848e+02 2.156710623e+02 2.517187460e+02 2.517494555e+02 7.785928467e+01 1.406266705e+02 2.263216170e+02 8.372170880e+01 1.415167664e+02 1.56 2.347132247e+02 1.211318542e+02 2.006812637e+02 2.347634889e+02 2.348094444e+02 7.193778645e+01 1.302094749e+02 2.107700780e+02 7.702206869e+01 1.311863671e+02 1.58 2.188995591e+02 1.118268606e+02 1.867308542e+02 2.189323622e+02 2.189840505e+02 6.645781988e+01 1.205310481e+02 1.962636786e+02 7.081461283e+01 1.215881023e+02 1.60 2.041361351e+02 1.031826732e+02 1.737347246e+02 2.041434894e+02 2.041905282e+02 6.137711432e+01 1.115384201e+02 1.827254246e+02 6.506528969e+01 1.126634125e+02 1.62 1.903450523e+02 9.513856979e+01 1.616118455e+02 1.903299911e+02 1.903652859e+02 5.665520778e+01 1.031772264e+02 1.700832806e+02 5.974654540e+01 1.043601579e+02 1.64 1.774468754e+02 8.765379373e+01 1.502939909e+02 1.774254881e+02 1.774505940e+02 5.226497416e+01 9.541229036e+01 1.582711321e+02 5.482130200e+01 9.662271153e+01 1.66 1.653745181e+02 8.070575842e+01 1.397318836e+02 1.653616228e+02 1.653784859e+02 4.820016449e+01 8.819711240e+01 1.472309916e+02 5.025410941e+01 8.940999989e+01 1.68 1.540730324e+02 7.425724896e+01 1.298709846e+02 1.540770355e+02 1.540876246e+02 4.443141065e+01 8.147884439e+01 1.369152137e+02 4.601370707e+01 8.268436217e+01 1.70 1.435073065e+02 6.827958293e+01 1.206722286e+02 1.435229775e+02 1.435269915e+02 4.093718481e+01 7.521805070e+01 1.272939396e+02 4.207744176e+01 7.642593564e+01 1.72 1.336269135e+02 6.274255685e+01 1.120818140e+02 1.336496443e+02 1.336477343e+02 3.768332326e+01 6.938015959e+01 1.183216788e+02 3.842744976e+01 7.059736046e+01 1.74 1.243839626e+02 5.762065568e+01 1.040494943e+02 1.244113553e+02 1.244051623e+02 3.463890335e+01 6.393610990e+01 1.099606994e+02 3.505188530e+01 6.516320191e+01 1.76 1.157601267e+02 5.287277000e+01 9.653139224e+01 1.157859375e+02 1.157744904e+02 3.177969486e+01 5.885937367e+01 1.021722103e+02 3.194293681e+01 6.009230162e+01 1.78 1.077290377e+02 4.846014351e+01 8.949406938e+01 1.077413740e+02 1.077218005e+02 2.909472023e+01 5.413148064e+01 9.490626397e+01 2.907437420e+01 5.536010893e+01 1.80 1.002428263e+02 4.435392362e+01 8.292945299e+01 1.002336390e+02 1.002055717e+02 2.659337988e+01 4.973036874e+01 8.811430455e+01 2.642468982e+01 5.095129357e+01 1.82 9.324965116e+01 4.052209472e+01 7.681901222e+01 9.321821658e+01 9.318597484e+01 2.426505419e+01 4.563543587e+01 8.175040571e+01 2.397082872e+01 4.684433820e+01 1.84 8.669967192e+01 3.694099322e+01 7.113145008e+01 8.665040697e+01 8.661892089e+01 2.210144754e+01 4.183031322e+01 7.578243237e+01 2.168831108e+01 4.301846324e+01 1.86 8.054845807e+01 3.359785563e+01 6.584755039e+01 8.049403640e+01 8.046791902e+01 2.010464899e+01 3.829855656e+01 7.018634872e+01 1.955831599e+01 3.945438647e+01 1.88 7.475935548e+01 3.048669004e+01 6.092902914e+01 7.471611779e+01 7.469886512e+01 1.826083646e+01 3.501792960e+01 6.494558457e+01 1.756981663e+01 3.613436976e+01 1.90 6.931379054e+01 2.759738442e+01 5.633615414e+01 6.929225135e+01 6.928509751e+01 1.655362177e+01 3.196621824e+01 6.004412431e+01 1.572346977e+01 3.305904086e+01 1.92 6.421862373e+01 2.491454417e+01 5.203237479e+01 6.421442272e+01 6.421367988e+01 1.496677644e+01 2.912289653e+01 5.546423726e+01 1.401581159e+01 3.022023124e+01 1.94 5.945381297e+01 2.242386821e+01 4.798689994e+01 5.945940522e+01 5.946080997e+01 1.348536027e+01 2.646978134e+01 5.118218442e+01 1.244118415e+01 2.759501061e+01 1.96 5.499574940e+01 2.011206777e+01 4.418740093e+01 5.500997087e+01 5.501649704e+01 1.209667863e+01 2.399281128e+01 4.717697377e+01 1.099198177e+01 2.515960609e+01 1.98 5.082216740e+01 1.797002405e+01 4.061964020e+01 5.084531223e+01 5.086154279e+01 1.079091316e+01 2.168132251e+01 4.343454210e+01 9.656779357e+00 2.289098001e+01 2.00 4.691248052e+01 1.598964003e+01 3.727173849e+01 4.694456327e+01 4.697329730e+01 9.565392384e+00 1.952898884e+01 3.993665838e+01 8.428014748e+00 2.076837006e+01 2.02 4.324803160e+01 1.416123560e+01 3.414778018e+01 4.329087935e+01 4.333283815e+01 8.432556361e+00 1.753141239e+01 3.666837158e+01 7.291943958e+00 1.877454476e+01 2.04 3.981221152e+01 1.248260891e+01 3.123465137e+01 3.986606546e+01 3.991991643e+01 7.387331059e+00 1.568304733e+01 3.361542464e+01 6.235447936e+00 1.689656621e+01 2.06 3.659323678e+01 1.093980951e+01 2.851727597e+01 3.665586234e+01 3.671848790e+01 6.421414243e+00 1.397197128e+01 3.076392251e+01 5.250476472e+00 1.513595539e+01 2.08 3.359531310e+01 9.521993129e+00 2.598116083e+01 3.365882501e+01 3.372233693e+01 5.526462480e+00 1.238621170e+01 2.810867641e+01 4.333107853e+00 1.351597897e+01 2.10 3.081091092e+01 8.215947391e+00 2.361264388e+01 3.086557480e+01 3.092023868e+01 4.694538171e+00 1.091544420e+01 2.563635590e+01 3.484723426e+00 1.203543420e+01 2.12 2.822185111e+01 7.006177823e+00 2.139912140e+01 2.826172069e+01 2.830159028e+01 3.918516936e+00 9.556098932e+00 2.333047458e+01 2.704466696e+00 1.067899105e+01 2.14 2.580932722e+01 5.879324974e+00 1.932921766e+01 2.583278066e+01 2.585623410e+01 3.192400468e+00 8.303994301e+00 2.117850389e+01 1.984278770e+00 9.430098237e+00 2.16 2.355485806e+01 4.828006625e+00 1.739287118e+01 2.356224041e+01 2.356962275e+01 2.511496140e+00 7.150717304e+00 1.916855837e+01 1.320622530e+00 8.272182718e+00 2.18 2.144125073e+01 3.843671143e+00 1.558264116e+01 2.143473362e+01 2.142821651e+01 1.874500721e+00 6.084486229e+00 1.728677185e+01 7.094134871e-01 7.189879283e+00 2.20 1.945344583e+01 2.923769070e+00 1.389376301e+01 1.943666095e+01 1.941987606e+01 1.283614589e+00 5.100670244e+00 1.552109299e+01 1.438834264e-01 6.170133747e+00 2.22 1.757912856e+01 2.069243565e+00 1.231868255e+01 1.755662940e+01 1.753413023e+01 7.360499961e-01 4.199572964e+00 1.386161348e+01 -3.816914144e-01 5.203024178e+00 2.24 1.580937811e+01 1.275087893e+00 1.085018241e+01 1.578592156e+01 1.576246502e+01 2.289729336e-01 3.373719062e+00 1.230403455e+01 -8.711295535e-01 4.282632654e+00 2.26 1.414934899e+01 5.408546505e-01 9.481507023e+00 1.412648576e+01 1.410362253e+01 -2.402637077e-01 2.610280113e+00 1.085575736e+01 -1.327794467e+00 3.420716454e+00 2.28 1.259803045e+01 -1.357223689e-01 8.206332124e+00 1.257576905e+01 1.255350765e+01 -6.741330341e-01 1.898268131e+00 9.512314065e+00 -1.751160863e+00 2.620809404e+00 2.30 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