# 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 = BZr3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.105469371e+03 nan nan 0.92 1.011181569e+03 nan nan 0.94 9.256456046e+02 nan nan 0.96 8.479974267e+02 nan nan 0.98 7.774348147e+02 1.112686304e+03 nan 1.00 7.131508845e+02 1.024976927e+03 nan 1.02 6.545396060e+02 9.448762803e+02 1.062702755e+03 1.04 6.010998716e+02 8.717246808e+02 9.818200339e+02 1.06 5.523922797e+02 8.047515542e+02 9.076960199e+02 1.08 5.078550697e+02 7.433299882e+02 8.396796351e+02 1.10 4.670561469e+02 6.869243898e+02 7.771417046e+02 1.12 4.296683960e+02 6.350548715e+02 7.195946651e+02 1.14 3.954119940e+02 5.873297695e+02 6.666071123e+02 1.16 3.640233743e+02 5.434181576e+02 6.177968794e+02 1.18 3.352341013e+02 5.030231060e+02 5.728401523e+02 1.20 3.087827397e+02 4.657984497e+02 5.313758600e+02 1.22 2.844288255e+02 4.314365442e+02 4.930559294e+02 1.24 2.619776495e+02 3.997238717e+02 4.575749614e+02 1.26 2.412571730e+02 3.704176409e+02 4.246856126e+02 1.28 2.221651985e+02 3.433106559e+02 3.941787141e+02 1.30 2.046364220e+02 3.182036692e+02 3.659065393e+02 1.32 1.885731790e+02 2.949210840e+02 3.397681304e+02 1.34 1.737853963e+02 2.733282156e+02 3.156571835e+02 1.36 1.601383384e+02 2.533368592e+02 2.933451408e+02 1.38 1.475497284e+02 2.348790899e+02 2.726251785e+02 1.40 1.359343580e+02 2.178296472e+02 2.533679211e+02 1.42 1.251777066e+02 2.020631197e+02 2.354826665e+02 1.44 1.151827210e+02 1.874354346e+02 2.188468966e+02 1.46 1.058796838e+02 1.738502983e+02 2.033489210e+02 1.48 9.722706659e+01 1.612331123e+02 1.889210659e+02 1.50 8.919288780e+01 1.495093914e+02 1.754813994e+02 1.52 8.178477606e+01 1.385913296e+02 1.629541396e+02 1.54 7.501141206e+01 1.284086451e+02 1.512853900e+02 1.56 6.882362619e+01 1.189496126e+02 1.404429148e+02 1.58 6.310608940e+01 1.101681817e+02 1.303930438e+02 1.60 5.780825937e+01 1.020078643e+02 1.210679865e+02 1.62 5.288752778e+01 9.441252371e+01 1.123865430e+02 1.64 4.832045828e+01 8.733888196e+01 1.042967532e+02 1.66 4.409774843e+01 8.075855077e+01 9.675447987e+01 1.68 4.019214172e+01 7.463016422e+01 8.972050621e+01 1.70 3.659017938e+01 6.891702665e+01 8.316584702e+01 1.72 3.327094184e+01 6.357499797e+01 7.705135863e+01 1.74 3.020422868e+01 5.856078367e+01 7.133895280e+01 1.76 2.736187991e+01 5.383840102e+01 6.600935814e+01 1.78 2.471916463e+01 4.938700679e+01 6.104518337e+01 1.80 2.225764897e+01 4.520326807e+01 5.642886962e+01 1.82 1.995890191e+01 4.131213636e+01 5.212874152e+01 1.84 1.780980737e+01 3.776427473e+01 4.811315546e+01 1.86 1.580489992e+01 3.457047421e+01 4.435081500e+01 1.88 1.393178156e+01 3.161409359e+01 4.081576801e+01 1.90 1.218284656e+01 2.886304666e+01 3.749314305e+01 1.92 1.055901714e+01 2.629455727e+01 3.437937640e+01 1.94 9.070164147e+00 2.388940225e+01 3.145189262e+01 1.96 7.728255584e+00 2.163933137e+01 2.868607279e+01 1.98 6.517833928e+00 1.953500928e+01 2.606366296e+01 2.00 5.409770165e+00 1.756868740e+01 2.358357985e+01 2.02 4.394911235e+00 1.574321068e+01 2.127355351e+01 2.04 3.464055718e+00 1.405002220e+01 1.918162342e+01 2.06 2.608391929e+00 1.247896620e+01 1.728502357e+01 2.08 1.825265292e+00 1.102021518e+01 1.552590108e+01 2.10 1.109525521e+00 9.664499748e+00 1.389889561e+01 2.12 4.528632252e-01 8.403318844e+00 1.239260964e+01 2.14 -1.516849820e-01 7.229098518e+00 1.099535454e+01 2.16 -7.058150742e-01 6.135276843e+00 9.695709691e+00 2.18 -1.214714117e+00 5.117466967e+00 8.483080630e+00 2.20 -1.683988170e+00 4.173512491e+00 7.348182409e+00 2.22 -2.118185823e+00 3.298666248e+00 6.283383458e+00 2.24 -2.520572264e+00 2.488363796e+00 5.283073866e+00 2.26 -2.889124600e+00 1.738341175e+00 4.349925613e+00 2.28 -3.224132417e+00 1.044614601e+00 3.483010205e+00 2.30 -3.528009686e+00 4.034615823e-01 2.678087953e+00 2.32 -3.799487343e+00 -1.860352249e-01 1.936588397e+00 2.34 -4.037880927e+00 -7.250973061e-01 1.259074390e+00 2.36 -4.246641910e+00 -1.217853415e+00 6.397732509e-01 2.38 -4.429465249e+00 -1.668515824e+00 7.253900028e-02 2.40 -4.590092784e+00 -2.081243091e+00 -4.488498889e-01 2.42 -4.732110110e+00 -2.453913040e+00 -9.303778406e-01 2.44 -4.858757829e+00 -2.782106688e+00 -1.377496250e+00 2.46 -4.972740325e+00 -3.071791844e+00 -1.794875043e+00 2.48 -5.065411830e+00 -3.329404954e+00 -2.186228002e+00 2.50 -5.131616291e+00 -3.561354497e+00 -2.554229823e+00 2.52 -5.173335029e+00 -3.771699219e+00 -2.896537291e+00 2.54 -5.193482707e+00 -3.964119284e+00 -3.210811773e+00 2.56 -5.198220535e+00 -4.143569493e+00 -3.498865932e+00 2.58 -5.193765051e+00 -4.313949031e+00 -3.762399458e+00 2.60 -5.185939314e+00 -4.477911383e+00 -4.003006162e+00 2.62 -5.179741893e+00 -4.635634518e+00 -4.222180605e+00 2.64 -5.178980097e+00 -4.778881156e+00 -4.421324316e+00 2.66 -5.186014903e+00 -4.906844246e+00 -4.601411944e+00 2.68 -5.200613355e+00 -5.020565036e+00 -4.753740928e+00 2.70 -5.211534099e+00 -5.121018631e+00 -4.876377652e+00 2.72 -5.216184740e+00 -5.209118167e+00 -4.973107624e+00 2.74 -5.215062664e+00 -5.285718728e+00 -5.048283718e+00 2.76 -5.208631351e+00 -5.351510188e+00 -5.106583118e+00 2.78 -5.197322622e+00 -5.404856456e+00 -5.152739256e+00 2.80 -5.181538741e+00 -5.445717126e+00 -5.191263888e+00 2.82 -5.161654374e+00 -5.475047815e+00 -5.226178914e+00 2.84 -5.138018421e+00 -5.486173905e+00 -5.260780898e+00 2.86 -5.107869034e+00 -5.477100948e+00 -5.297461676e+00 2.88 -5.063756686e+00 -5.451265800e+00 -5.337604784e+00 2.90 -5.006122653e+00 -5.412614201e+00 -5.379021113e+00 2.92 -4.935920733e+00 -5.365363338e+00 -5.413412443e+00 2.94 -4.854192210e+00 -5.313724551e+00 -5.440629322e+00 2.96 -4.762052033e+00 -5.261601400e+00 -5.461172291e+00 2.98 -4.660671240e+00 -5.212295979e+00 -5.475511056e+00 3.00 -4.551257303e+00 -5.168276889e+00 -5.484086350e+00 3.02 -4.435034272e+00 -5.131072410e+00 -5.487311673e+00 3.04 -4.313224609e+00 -5.101330652e+00 -5.485574935e+00 3.06 -4.187006765e+00 -5.079023991e+00 -5.479239995e+00 3.08 -4.031172528e+00 -5.059642697e+00 -5.468648111e+00 3.10 -3.837462527e+00 -5.037333117e+00 -5.454119299e+00 3.12 -3.686333689e+00 -5.012288641e+00 -5.435953615e+00 3.14 -3.580378933e+00 -4.984731702e+00 -5.414432353e+00 3.16 -3.519794348e+00 -4.954870611e+00 -5.389819177e+00 3.18 -3.485941227e+00 -4.922900411e+00 -5.362361185e+00 3.20 -3.451737692e+00 -4.885491257e+00 -5.328242358e+00 3.22 -3.416976074e+00 -4.838617126e+00 -5.282810913e+00 3.24 -3.381731287e+00 -4.782823312e+00 -5.226664561e+00 3.26 -3.346072946e+00 -4.718719291e+00 -5.160042539e+00 3.28 -3.310065711e+00 -4.646959342e+00 -5.079063765e+00 3.30 -3.273769607e+00 -4.568235534e+00 -4.983804432e+00 3.32 -3.237240325e+00 -4.483269157e+00 -4.875967114e+00 3.34 -3.200529504e+00 -4.392801126e+00 -4.757486685e+00 3.36 -3.163684998e+00 -4.297581971e+00 -4.630464516e+00 3.38 -3.126751115e+00 -4.198358005e+00 -4.497095180e+00 3.40 -3.089768858e+00 -4.095208367e+00 -4.359588690e+00 3.42 -3.052776132e+00 -3.957277038e+00 -4.220074154e+00 3.44 -3.015807953e+00 -3.802081952e+00 -4.066040636e+00 3.46 -2.978896635e+00 -3.667156511e+00 -3.866633610e+00 3.48 -2.942071966e+00 -3.554859193e+00 -3.702963854e+00 3.50 -2.905361377e+00 -3.466450462e+00 -3.579925341e+00 3.52 -2.868790095e+00 -3.402392152e+00 -3.498457990e+00 3.54 -2.832381292e+00 -3.361781531e+00 -3.457063244e+00 3.56 -2.796156215e+00 -3.328103160e+00 -3.427463158e+00 3.58 -2.760134321e+00 -3.294184114e+00 -3.397364611e+00 3.60 -2.724333389e+00 -3.260068458e+00 -3.366824238e+00 3.62 -2.688769637e+00 -3.225797276e+00 -3.335895100e+00 3.64 -2.653457827e+00 -3.191408852e+00 -3.304626891e+00 3.66 -2.618411357e+00 -3.156938840e+00 -3.273066128e+00 3.68 -2.583642360e+00 -3.122420419e+00 -3.241256343e+00 3.70 -2.549161782e+00 -3.087884449e+00 -3.209238251e+00 3.72 -2.514979472e+00 -3.053359606e+00 -3.177049917e+00 3.74 -2.481104246e+00 -3.018872518e+00 -3.144726906e+00 3.76 -2.447251276e+00 -2.984447887e+00 -3.112302436e+00 3.78 -2.404448237e+00 -2.950108611e+00 -3.079807509e+00 3.80 -2.349168367e+00 -2.915875889e+00 -3.047271043e+00 3.82 -2.282598474e+00 -2.881769329e+00 -3.014719994e+00 3.84 -2.206200114e+00 -2.847807043e+00 -2.982179473e+00 3.86 -2.121701298e+00 -2.814005741e+00 -2.949672850e+00 3.88 -2.031089270e+00 -2.780380816e+00 -2.917221862e+00 3.90 -1.936599525e+00 -2.746946428e+00 -2.884846707e+00 3.92 -1.840693222e+00 -2.713715576e+00 -2.852566132e+00 3.94 -1.746011265e+00 -2.680700175e+00 -2.820397526e+00 3.96 -1.655290191e+00 -2.647911120e+00 -2.788356995e+00 3.98 -1.571226461e+00 -2.615358353e+00 -2.756459440e+00 4.00 -1.496287864e+00 -2.581109009e+00 -2.724718630e+00 4.02 -1.432498211e+00 -2.541558477e+00 -2.693147269e+00 4.04 -1.381256588e+00 -2.497072474e+00 -2.661757060e+00 4.06 -1.343265380e+00 -2.448248440e+00 -2.630558766e+00 4.08 -1.318595563e+00 -2.395800882e+00 -2.599562265e+00 4.10 -1.302046321e+00 -2.340548151e+00 -2.568776606e+00 4.12 -1.285764425e+00 -2.283396506e+00 -2.538210059e+00 4.14 -1.269652328e+00 -2.225320053e+00 -2.507870159e+00 4.16 -1.253710262e+00 -2.167335057e+00 -2.477763758e+00 4.18 -1.237938316e+00 -2.110467529e+00 -2.447897059e+00 4.20 -1.222336447e+00 -2.055714045e+00 -2.418275662e+00 4.22 -1.206904488e+00 -2.003997555e+00 -2.388904601e+00 4.24 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-1.906169984e+00 4.60 -9.451044045e-01 -1.516767185e+00 -1.881969247e+00 4.62 -9.286013339e-01 -1.491877832e+00 -1.851639871e+00 4.64 -9.038950952e-01 -1.456507381e+00 -1.809125853e+00 4.66 -8.714264678e-01 -1.411141747e+00 -1.754981803e+00 4.68 -8.317041369e-01 -1.356306922e+00 -1.689804721e+00 4.70 -7.853065517e-01 -1.292567090e+00 -1.614229617e+00 4.72 -7.328867287e-01 -1.220523781e+00 -1.528924866e+00 4.74 -6.751803124e-01 -1.140816887e+00 -1.434587728e+00 4.76 -6.130172083e-01 -1.054128973e+00 -1.331940865e+00 4.78 -5.473369120e-01 -9.611951672e-01 -1.221731434e+00 4.80 -4.792071548e-01 -8.628224491e-01 -1.104735901e+00 4.82 -4.098444707e-01 -7.599244776e-01 -9.817767430e-01 4.84 -3.406335478e-01 -6.535818011e-01 -8.537634267e-01 4.86 -2.731396191e-01 -5.451425535e-01 -7.217821980e-01 4.88 -2.091048178e-01 -4.363851699e-01 -5.872823307e-01 4.90 -1.504162120e-01 -3.297689112e-01 -4.524452698e-01 4.92 -9.903205976e-02 -2.287879098e-01 -3.208675479e-01 4.94 -5.685666295e-02 -1.383838342e-01 -1.986552039e-01 4.96 -2.556588692e-02 -6.517727167e-02 -9.563013490e-02 4.98 -6.404824487e-03 -1.687493558e-02 -2.516103146e-02 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 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