# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Hf-B # implementation = 2011--Daw-M-S--Hf-B--LAMMPS--ipr1 # composition = B3Hf # 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 3.095103311e+02 nan nan 0.92 2.797602845e+02 nan nan 0.94 2.530047289e+02 nan nan 0.96 2.288291774e+02 nan nan 0.98 2.069547032e+02 3.114602715e+02 nan 1.00 1.871128272e+02 2.836280593e+02 nan 1.02 1.690551805e+02 2.583759388e+02 2.969923187e+02 1.04 1.526558222e+02 2.354695520e+02 2.712853976e+02 1.06 1.378584510e+02 2.146670308e+02 2.478067208e+02 1.08 1.245409661e+02 1.957737683e+02 2.263996914e+02 1.10 1.125095490e+02 1.786050035e+02 2.069186297e+02 1.12 1.016290991e+02 1.629285948e+02 1.892030832e+02 1.14 9.173349360e+01 1.485711327e+02 1.729823364e+02 1.16 8.271098608e+01 1.353939120e+02 1.580690003e+02 1.18 7.450167928e+01 1.232602932e+02 1.443808792e+02 1.20 6.699695616e+01 1.120972581e+02 1.318416420e+02 1.22 6.011799159e+01 1.018322291e+02 1.203777625e+02 1.24 5.378398027e+01 9.241866807e+01 1.099282471e+02 1.26 4.791338482e+01 8.382561865e+01 1.004184818e+02 1.28 4.241252059e+01 7.599424112e+01 9.168496658e+01 1.30 3.731423248e+01 6.890649114e+01 8.358190790e+01 1.32 3.279108272e+01 6.250469394e+01 7.604576526e+01 1.34 2.892846088e+01 5.662633993e+01 6.905397378e+01 1.36 2.551691392e+01 5.121433435e+01 6.257583314e+01 1.38 2.241641561e+01 4.619565167e+01 5.657133387e+01 1.40 1.959950750e+01 4.153272713e+01 5.103464366e+01 1.42 1.704280834e+01 3.720258725e+01 4.599127733e+01 1.44 1.471383305e+01 3.317236865e+01 4.147669590e+01 1.46 1.258127582e+01 2.942238349e+01 3.742801971e+01 1.48 1.062038702e+01 2.595136958e+01 3.370666232e+01 1.50 8.815155593e+00 2.278514100e+01 3.028311387e+01 1.52 7.167448867e+00 1.996987181e+01 2.712919112e+01 1.54 5.694787300e+00 1.752009585e+01 2.422280366e+01 1.56 4.383615744e+00 1.530024806e+01 2.154881412e+01 1.58 3.198006869e+00 1.326834950e+01 1.907924559e+01 1.60 2.126868918e+00 1.140910869e+01 1.679088203e+01 1.62 1.160477923e+00 9.706380041e+00 1.466318078e+01 1.64 2.920868703e-01 8.149969611e+00 1.268488640e+01 1.66 -4.808025859e-01 6.736281561e+00 1.084803563e+01 1.68 -1.168035679e+00 5.454796293e+00 9.145086218e+00 1.70 -1.780157818e+00 4.294996584e+00 7.573040902e+00 1.72 -2.327231277e+00 3.240449754e+00 6.134593740e+00 1.74 -2.818143474e+00 2.277240405e+00 4.836765344e+00 1.76 -3.260067050e+00 1.394595336e+00 3.686268712e+00 1.78 -3.652076481e+00 5.828700447e-01 2.673300886e+00 1.80 -3.983210296e+00 -1.681843684e-01 1.752432964e+00 1.82 -4.256365881e+00 -8.600281641e-01 9.129359986e-01 1.84 -4.479979610e+00 -1.486698833e+00 1.487587631e-01 1.86 -4.668324620e+00 -2.046037886e+00 -5.382914141e-01 1.88 -4.839004098e+00 -2.550189024e+00 -1.151260298e+00 1.90 -5.011383729e+00 -3.004109233e+00 -1.696310146e+00 1.92 -5.203352787e+00 -3.412760300e+00 -2.182396203e+00 1.94 -5.425501632e+00 -3.782131225e+00 -2.621356222e+00 1.96 -5.673066622e+00 -4.115810906e+00 -3.024222174e+00 1.98 -5.936935151e+00 -4.417877525e+00 -3.399003251e+00 2.00 -6.210598786e+00 -4.692533899e+00 -3.748491992e+00 2.02 -6.387752929e+00 -4.941610567e+00 -4.069706416e+00 2.04 -6.413294197e+00 -5.169584037e+00 -4.356764891e+00 2.06 -6.426035211e+00 -5.380928580e+00 -4.609622786e+00 2.08 -6.427213501e+00 -5.578075200e+00 -4.833791366e+00 2.10 -6.417889498e+00 -5.759914516e+00 -5.031496487e+00 2.12 -6.399075198e+00 -5.920701227e+00 -5.204791564e+00 2.14 -6.371701530e+00 -6.050689582e+00 -5.355582575e+00 2.16 -6.336624619e+00 -6.139866138e+00 -5.485638527e+00 2.18 -6.294631567e+00 -6.192304890e+00 -5.596601166e+00 2.20 -6.246445791e+00 -6.230096518e+00 -5.689994000e+00 2.22 -6.181024993e+00 -6.251505040e+00 -5.763320527e+00 2.24 -6.088617328e+00 -6.253667736e+00 -5.813816053e+00 2.26 -5.972732671e+00 -6.237858731e+00 -5.843145889e+00 2.28 -5.838314248e+00 -6.205661849e+00 -5.853796307e+00 2.30 -5.691396384e+00 -6.158847026e+00 -5.848999323e+00 2.32 -5.535576069e+00 -6.099154549e+00 -5.828558563e+00 2.34 -5.374659424e+00 -6.027851297e+00 -5.793280536e+00 2.36 -5.214979501e+00 -5.942331854e+00 -5.748338023e+00 2.38 -5.062009347e+00 -5.815732843e+00 -5.697802070e+00 2.40 -4.919950248e+00 -5.668668738e+00 -5.642732220e+00 2.42 -4.791471159e+00 -5.534914184e+00 -5.556788307e+00 2.44 -4.677683851e+00 -5.402786460e+00 -5.392515531e+00 2.46 -4.578393713e+00 -5.288500320e+00 -5.293266221e+00 2.48 -4.492584592e+00 -5.205306394e+00 -5.240746107e+00 2.50 -4.418996081e+00 -5.144868507e+00 -5.206070696e+00 2.52 -4.350913599e+00 -5.092652019e+00 -5.172193244e+00 2.54 -4.282480444e+00 -5.038150785e+00 -5.134817975e+00 2.56 -4.213834032e+00 -4.981636954e+00 -5.094281621e+00 2.58 -4.145099355e+00 -4.923361601e+00 -5.050896699e+00 2.60 -4.076389937e+00 -4.863556235e+00 -5.004953154e+00 2.62 -4.007808732e+00 -4.802434212e+00 -4.956719886e+00 2.64 -3.939448949e+00 -4.740192038e+00 -4.906446183e+00 2.66 -3.871198204e+00 -4.677010586e+00 -4.854363056e+00 2.68 -3.797366287e+00 -4.613056221e+00 -4.800684479e+00 2.70 -3.716126716e+00 -4.548481851e+00 -4.745608555e+00 2.72 -3.628907341e+00 -4.483427896e+00 -4.689318595e+00 2.74 -3.537480245e+00 -4.418023198e+00 -4.631984132e+00 2.76 -3.443903495e+00 -4.352058827e+00 -4.573761859e+00 2.78 -3.350438572e+00 -4.278591187e+00 -4.514796517e+00 2.80 -3.259430595e+00 -4.195290248e+00 -4.455221706e+00 2.82 -3.173143391e+00 -4.102788802e+00 -4.395160656e+00 2.84 -3.093554605e+00 -3.995500456e+00 -4.334726943e+00 2.86 -3.014494416e+00 -3.871361136e+00 -4.274025150e+00 2.88 -2.917585377e+00 -3.732521316e+00 -4.213151491e+00 2.90 -2.801711425e+00 -3.581528428e+00 -4.152194395e+00 2.92 -2.662678690e+00 -3.421020854e+00 -4.091235039e+00 2.94 -2.501918057e+00 -3.232755223e+00 -4.030347860e+00 2.96 -2.319900592e+00 -3.011222323e+00 -3.969601021e+00 2.98 -2.094162600e+00 -2.810523621e+00 -3.909056853e+00 3.00 -1.773399014e+00 -2.638755202e+00 -3.848772263e+00 3.02 -1.434860346e+00 -2.501271743e+00 -3.788799115e+00 3.04 -1.113520400e+00 -2.401701148e+00 -3.729184589e+00 3.06 -8.196106868e-01 -2.341462565e+00 -3.669971513e+00 3.08 -5.611826797e-01 -2.304265318e+00 -3.611198669e+00 3.10 -3.445061482e-01 -2.267533556e+00 -3.552901088e+00 3.12 -1.740892802e-01 -2.231121278e+00 -3.495110313e+00 3.14 -5.447739347e-02 -2.195045411e+00 -3.437854656e+00 3.16 -6.172203169e-04 -2.159321103e+00 -3.381159429e+00 3.18 0.000000000e+00 -2.123961854e+00 -3.325047162e+00 3.20 0.000000000e+00 -2.081947455e+00 -3.260163262e+00 3.22 0.000000000e+00 -2.024922673e+00 -3.175372606e+00 3.24 0.000000000e+00 -1.953699534e+00 -3.071794843e+00 3.26 0.000000000e+00 -1.869199095e+00 -2.950365560e+00 3.28 0.000000000e+00 -1.772388847e+00 -2.808398437e+00 3.30 0.000000000e+00 -1.664002353e+00 -2.645929338e+00 3.32 0.000000000e+00 -1.541139639e+00 -2.458741663e+00 3.34 0.000000000e+00 -1.376697704e+00 -2.206368658e+00 3.36 0.000000000e+00 -1.170326562e+00 -1.888519823e+00 3.38 0.000000000e+00 -9.637604741e-01 -1.568069354e+00 3.40 0.000000000e+00 -7.672045928e-01 -1.260626144e+00 3.42 0.000000000e+00 -5.853275747e-01 -9.735093323e-01 3.44 0.000000000e+00 -4.220140038e-01 -7.128548987e-01 3.46 0.000000000e+00 -2.804302138e-01 -4.836692486e-01 3.48 0.000000000e+00 -1.631264361e-01 -2.898813747e-01 3.50 0.000000000e+00 -7.278754526e-02 -1.353632921e-01 3.52 0.000000000e+00 -1.504056462e-02 -2.977425598e-02 3.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 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0.000000000e+00 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 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