# 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 = B # 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 8.289011344e+02 nan nan nan nan 0.52 nan nan nan nan nan 7.177438916e+02 nan nan nan nan 0.54 nan nan nan nan nan 6.226403267e+02 nan nan 7.279778438e+02 nan 0.56 nan nan nan nan nan 5.413848340e+02 nan nan 6.341545477e+02 nan 0.58 nan 7.906355736e+02 nan nan nan 4.725750467e+02 8.075178901e+02 nan 5.538820458e+02 7.958101622e+02 0.60 nan 6.948641187e+02 nan nan nan 4.138899388e+02 7.099758905e+02 nan 4.846659348e+02 7.005821248e+02 0.62 nan 6.120731554e+02 nan nan nan 3.632923074e+02 6.260087989e+02 nan 4.248746803e+02 6.179997900e+02 0.64 nan 5.400700912e+02 7.572893278e+02 nan nan 3.192648991e+02 5.532404320e+02 7.824028940e+02 3.731569455e+02 5.457245252e+02 0.66 7.498369205e+02 4.772966661e+02 6.730987591e+02 7.500616178e+02 7.500786449e+02 2.809593228e+02 4.894368448e+02 6.954882271e+02 3.281273732e+02 4.827301428e+02 0.68 6.683394526e+02 4.223123274e+02 5.988249462e+02 6.687980413e+02 6.689359441e+02 2.475769016e+02 4.335429700e+02 6.193436201e+02 2.888469085e+02 4.280693479e+02 0.70 5.971022387e+02 3.742286603e+02 5.333711601e+02 5.973112212e+02 5.975025698e+02 2.184284598e+02 3.846839318e+02 5.526781795e+02 2.545170379e+02 3.801584504e+02 0.72 5.342941281e+02 3.320139535e+02 4.760101316e+02 5.342323480e+02 5.344088070e+02 1.928999301e+02 3.419152529e+02 4.938730659e+02 2.244558417e+02 3.378326651e+02 0.74 4.787238320e+02 2.949341634e+02 4.260500789e+02 4.784955001e+02 4.785298862e+02 1.707600626e+02 3.042294149e+02 4.418516659e+02 1.981716091e+02 3.004380239e+02 0.76 4.292545304e+02 2.622153991e+02 3.816162248e+02 4.290477888e+02 4.289236005e+02 1.512939969e+02 2.707160010e+02 3.956316279e+02 1.751138468e+02 2.672997132e+02 0.78 3.851768488e+02 2.331674189e+02 3.419863529e+02 3.851122901e+02 3.848906992e+02 1.341296768e+02 2.409040971e+02 3.545716987e+02 1.549142446e+02 2.378898033e+02 0.80 3.460213525e+02 2.074090531e+02 3.064958255e+02 3.460540438e+02 3.458681107e+02 1.187887657e+02 2.143602502e+02 3.182182189e+02 1.371387636e+02 2.118583340e+02 0.82 3.112185691e+02 1.846428350e+02 2.747874093e+02 3.112957216e+02 3.112350868e+02 1.050539880e+02 1.908093566e+02 2.858754840e+02 1.214263438e+02 1.887656407e+02 0.84 2.803542832e+02 1.642713063e+02 2.466732127e+02 2.802956375e+02 2.803076541e+02 9.287729823e+01 1.699287071e+02 2.568901105e+02 1.074981090e+02 1.684814981e+02 0.86 2.524163600e+02 1.459392676e+02 2.216262256e+02 2.523639561e+02 2.524624046e+02 8.208621550e+01 1.515290519e+02 2.306745461e+02 9.508237144e+01 1.505124064e+02 0.88 2.270883878e+02 1.295389678e+02 1.991613230e+02 2.271620257e+02 2.273186243e+02 7.268840768e+01 1.352797309e+02 2.070341950e+02 8.398374619e+01 1.345670426e+02 0.90 2.042176864e+02 1.150231627e+02 1.788620739e+02 2.043900575e+02 2.045716156e+02 6.448050193e+01 1.207366465e+02 1.858261698e+02 7.406310038e+01 1.204014939e+02 0.92 1.836269317e+02 1.022930146e+02 1.603878843e+02 1.838747614e+02 1.840601211e+02 5.707004338e+01 1.076934666e+02 1.669559990e+02 6.525352419e+01 1.076132685e+02 0.94 1.653231361e+02 9.111558644e+01 1.436341847e+02 1.655353125e+02 1.656660315e+02 5.038617526e+01 9.600963058e+01 1.502207016e+02 5.747402324e+01 9.602782936e+01 0.96 1.491538097e+02 8.109176817e+01 1.286077224e+02 1.491762439e+02 1.491883131e+02 4.438977729e+01 8.557206083e+01 1.351899866e+02 5.053406693e+01 8.556479261e+01 0.98 1.345605801e+02 7.202953675e+01 1.153433263e+02 1.344498963e+02 1.343626481e+02 3.904517651e+01 7.625650644e+01 1.216089117e+02 4.429855288e+01 7.614859775e+01 1.00 1.213374641e+02 6.380423365e+01 1.035998129e+02 1.211519416e+02 1.209768147e+02 3.435160602e+01 6.791768049e+01 1.093261381e+02 3.867461000e+01 6.769162280e+01 1.02 1.092811071e+02 5.633295819e+01 9.303272339e+01 1.090664873e+02 1.088518774e+02 3.015626699e+01 6.038909650e+01 9.816580953e+01 3.363001389e+01 6.010155047e+01 1.04 9.829539344e+01 4.956436061e+01 8.347892540e+01 9.809960176e+01 9.790381009e+01 2.638661565e+01 5.355803678e+01 8.802706895e+01 2.915763607e+01 5.326599144e+01 1.06 8.827562559e+01 4.348315617e+01 7.486251026e+01 8.816022736e+01 8.804482913e+01 2.302688773e+01 4.736035908e+01 7.886854826e+01 2.517637100e+01 4.700014369e+01 1.08 7.918152980e+01 3.810624101e+01 6.711105260e+01 7.915474179e+01 7.912795379e+01 2.006576965e+01 4.171207824e+01 7.061265222e+01 2.165137730e+01 4.127827066e+01 1.10 7.101225825e+01 3.339914067e+01 6.012772064e+01 7.105158700e+01 7.109091575e+01 1.745215690e+01 3.656352250e+01 6.315907400e+01 1.852003187e+01 3.616684152e+01 1.12 6.373829129e+01 2.921765306e+01 5.378828249e+01 6.380382391e+01 6.386935653e+01 1.511034752e+01 3.184204415e+01 5.647053838e+01 1.577220356e+01 3.176492962e+01 1.14 5.716038452e+01 2.545714091e+01 4.802267976e+01 5.724393444e+01 5.732748436e+01 1.301204599e+01 2.758533682e+01 5.040401107e+01 1.337938815e+01 2.788037113e+01 1.16 5.114245508e+01 2.206192804e+01 4.277534206e+01 5.125222860e+01 5.136200212e+01 1.113088748e+01 2.381268355e+01 4.488029334e+01 1.124317236e+01 2.434173001e+01 1.18 4.564766573e+01 1.900152553e+01 3.795531548e+01 4.577097359e+01 4.589428145e+01 9.441826396e+00 2.047061892e+01 3.987142301e+01 9.323064021e+00 2.112504807e+01 1.20 4.064721230e+01 1.623024541e+01 3.352610421e+01 4.076855214e+01 4.088989197e+01 7.926655742e+00 1.756808023e+01 3.535904098e+01 7.597286888e+00 1.821446525e+01 1.22 3.612361496e+01 1.371906295e+01 2.944250262e+01 3.622230529e+01 3.632099562e+01 6.556781825e+00 1.496980617e+01 3.132216690e+01 6.048528220e+00 1.560301627e+01 1.24 3.206536311e+01 1.143915614e+01 2.566763629e+01 3.211684820e+01 3.216833328e+01 5.300319986e+00 1.261895090e+01 2.767696644e+01 4.660967445e+00 1.328728957e+01 1.26 2.844229193e+01 9.355110597e+00 2.220643182e+01 2.843115268e+01 2.842001344e+01 4.138617874e+00 1.050810314e+01 2.437031868e+01 3.421193543e+00 1.124924796e+01 1.28 2.515211215e+01 7.402978036e+00 1.907300555e+01 2.509323283e+01 2.503435352e+01 3.083813075e+00 8.632794093e+00 2.133731330e+01 2.322466902e+00 9.419472083e+00 1.30 2.211786923e+01 5.558872753e+00 1.636238843e+01 2.204014109e+01 2.196241295e+01 2.175676454e+00 6.984704424e+00 1.854025887e+01 1.358125607e+00 7.756147183e+00 1.32 1.931887395e+01 3.867945448e+00 1.407379075e+01 1.924663482e+01 1.917439569e+01 1.418619778e+00 5.519350341e+00 1.594571412e+01 5.057760018e-01 6.243529591e+00 1.34 1.672443795e+01 2.439626273e+00 1.200926952e+01 1.665988782e+01 1.659533769e+01 7.460174433e-01 4.205571050e+00 1.351249545e+01 -2.469418675e-01 4.866249387e+00 1.36 1.428942685e+01 1.213053485e+00 1.013171989e+01 1.423995177e+01 1.419047670e+01 1.522269395e-01 3.025685874e+00 1.121522046e+01 -9.084146269e-01 3.609190245e+00 1.38 1.197187825e+01 1.422581461e-01 8.399697364e+00 1.195145745e+01 1.193103665e+01 -3.499789408e-01 1.963398664e+00 9.081792631e+00 -1.478672588e+00 2.462670858e+00 1.40 9.769219484e+00 -7.623518304e-01 6.798019800e+00 9.793117174e+00 9.817014863e+00 -7.744432090e-01 1.008601621e+00 7.191459679e+00 -1.964136781e+00 1.427168151e+00 1.42 7.762000532e+00 -1.556363762e+00 5.307470738e+00 7.828825261e+00 7.895649990e+00 -1.153779170e+00 1.511175457e-01 5.579996195e+00 -2.385631217e+00 5.133915200e-01 1.44 6.102274740e+00 -2.239067473e+00 3.906658281e+00 6.177768855e+00 6.253262970e+00 -1.540793824e+00 -6.181001794e-01 4.267675031e+00 -2.758368921e+00 -2.658752769e-01 1.46 4.776816719e+00 -2.822416648e+00 2.581306315e+00 4.827401581e+00 4.877986442e+00 -2.009078979e+00 -1.305703715e+00 3.099370482e+00 -3.093748763e+00 -9.277448939e-01 1.48 3.580392704e+00 -3.334895092e+00 1.337765058e+00 3.608211001e+00 3.636029298e+00 -2.637397657e+00 -1.915383988e+00 2.043510092e+00 -3.396122833e+00 -1.514892419e+00 1.50 2.498062712e+00 -3.783568578e+00 2.140069364e-01 2.508736590e+00 2.519410468e+00 -3.433352833e+00 -2.448628866e+00 1.085639083e+00 -3.652877651e+00 -2.034911674e+00 1.52 1.520328524e+00 -4.174433143e+00 -7.283649342e-01 1.521677865e+00 1.523027205e+00 -4.156986380e+00 -2.904695074e+00 2.176257752e-01 -3.859023300e+00 -2.493991267e+00 1.54 6.384598878e-01 -4.512955668e+00 -1.458715077e+00 6.384598878e-01 6.384598878e-01 -4.426492305e+00 -3.286731186e+00 -5.677095851e-01 -4.013945244e+00 -2.897771133e+00 1.56 -1.558566455e-01 -4.804119863e+00 -2.090597735e+00 -1.558566455e-01 -1.558566455e-01 -4.574868143e+00 -3.612650973e+00 -1.276887239e+00 -4.145484872e+00 -3.250845610e+00 1.58 -8.773827623e-01 -5.052468269e+00 -2.654054005e+00 -8.773827623e-01 -8.773827623e-01 -4.700549522e+00 -3.894045054e+00 -1.919710246e+00 -4.277242227e+00 -3.541659542e+00 1.60 -1.535041708e+00 -5.262140611e+00 -3.154966959e+00 -1.535041708e+00 -1.535041708e+00 -4.805530903e+00 -4.144477140e+00 -2.502902104e+00 -4.422272024e+00 -3.767287444e+00 1.62 -2.135588890e+00 -5.436908827e+00 -3.598740259e+00 -2.135588890e+00 -2.135588890e+00 -4.891648740e+00 -4.377030950e+00 -3.031010458e+00 -4.581541425e+00 -3.938242387e+00 1.64 -2.686856525e+00 -5.580209064e+00 -3.990336730e+00 -2.686856525e+00 -2.686856525e+00 -4.960593644e+00 -4.599758017e+00 -3.507595698e+00 -4.735765347e+00 -4.072647014e+00 1.66 -3.196134136e+00 -5.695170896e+00 -4.334313827e+00 -3.196134136e+00 -3.196134136e+00 -5.013921626e+00 -4.810536983e+00 -3.934197505e+00 -4.847218801e+00 -4.196016062e+00 1.68 -3.667966725e+00 -5.784644013e+00 -4.634856262e+00 -3.667966725e+00 -3.667966725e+00 -5.053064473e+00 -4.994786218e+00 -4.313087016e+00 -4.885506233e+00 -4.338997347e+00 1.70 -4.101879167e+00 -5.851222596e+00 -4.895805994e+00 -4.101879167e+00 -4.101879167e+00 -5.079339331e+00 -5.131136111e+00 -4.652954778e+00 -4.895227631e+00 -4.529918490e+00 1.72 -4.491163538e+00 -5.897267583e+00 -5.120689829e+00 -4.491163538e+00 -4.491163538e+00 -5.093957565e+00 -5.212452354e+00 -4.951397874e+00 -4.894001041e+00 -4.776986871e+00 1.74 -4.824294080e+00 -5.924926999e+00 -5.312744783e+00 -4.824294080e+00 -4.824294080e+00 -5.098032934e+00 -5.270993358e+00 -5.203317830e+00 -4.882968118e+00 -5.040309782e+00 1.76 -5.089775274e+00 -5.936154533e+00 -5.474941429e+00 -5.089775274e+00 -5.089775274e+00 -5.092589142e+00 -5.312797626e+00 -5.404251677e+00 -4.863171365e+00 -5.223561463e+00 1.78 -5.290465074e+00 -5.932726504e+00 -5.610005351e+00 -5.290465074e+00 -5.290465074e+00 -5.078566816e+00 -5.333367525e+00 -5.557768864e+00 -4.835562391e+00 -5.271846803e+00 1.80 -5.459189012e+00 -5.915847510e+00 -5.720436888e+00 -5.459189012e+00 -5.459189012e+00 -5.056829944e+00 -5.328703556e+00 -5.684005036e+00 -4.798298125e+00 -5.294424831e+00 1.82 -5.601646540e+00 -5.871358624e+00 -5.808529293e+00 -5.601646540e+00 -5.601646540e+00 -5.028171826e+00 -5.302736558e+00 -5.787107223e+00 -4.740778365e+00 -5.305322953e+00 1.84 -5.720151410e+00 -5.793135281e+00 -5.876385425e+00 -5.720151410e+00 -5.720151410e+00 -4.993320568e+00 -5.261066060e+00 -5.869188231e+00 -4.665319372e+00 -5.305663859e+00 1.86 -5.816833961e+00 -5.684796916e+00 -5.925933116e+00 -5.816833961e+00 -5.816833961e+00 -4.952944153e+00 -5.210415316e+00 -5.932189449e+00 -4.578003859e+00 -5.296479340e+00 1.88 -5.893655247e+00 -5.552003790e+00 -5.958939295e+00 -5.893655247e+00 -5.893655247e+00 -4.907655126e+00 -5.157760585e+00 -5.977894326e+00 -4.486911986e+00 -5.278717325e+00 1.90 -5.952420081e+00 -5.402413801e+00 -5.977022984e+00 -5.952420081e+00 -5.952420081e+00 -4.858014919e+00 -5.109068548e+00 -6.007940787e+00 -4.401543060e+00 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