# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PdZr3 # 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 2024-04-11 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 4.872402744e+02 nan nan 1.16 4.513578795e+02 nan nan 1.18 4.182651115e+02 nan nan 1.20 3.877204784e+02 nan nan 1.22 3.595049532e+02 nan nan 1.24 3.334208341e+02 nan nan 1.26 3.092907580e+02 nan nan 1.28 2.869552827e+02 4.278143078e+02 4.849073136e+02 1.30 2.662691151e+02 3.989609742e+02 4.528648471e+02 1.32 2.470985252e+02 3.721398502e+02 4.230528556e+02 1.34 2.293209615e+02 3.471933841e+02 3.952982704e+02 1.36 2.128253093e+02 3.239778937e+02 3.694425350e+02 1.38 1.975110076e+02 3.023617143e+02 3.453413174e+02 1.40 1.832867249e+02 2.822237424e+02 3.228638857e+02 1.42 1.700692313e+02 2.634527115e+02 3.018913772e+02 1.44 1.577825145e+02 2.459467579e+02 2.823147674e+02 1.46 1.463570464e+02 2.296127755e+02 2.640334204e+02 1.48 1.357290299e+02 2.143655763e+02 2.469542340e+02 1.50 1.258395884e+02 2.001271750e+02 2.309910376e+02 1.52 1.166341809e+02 1.868261440e+02 2.160642768e+02 1.54 1.080623890e+02 1.743967723e+02 2.021006726e+02 1.56 1.000776806e+02 1.627781616e+02 1.890327091e+02 1.58 9.263711287e+01 1.519135507e+02 1.767979588e+02 1.60 8.570104543e+01 1.417500512e+02 1.653385264e+02 1.62 7.923311481e+01 1.322386118e+02 1.546008433e+02 1.64 7.320024202e+01 1.233340873e+02 1.445356424e+02 1.66 6.757245835e+01 1.149951027e+02 1.350978380e+02 1.68 6.232236229e+01 1.071837253e+02 1.262462097e+02 1.70 5.742448459e+01 9.986496835e+01 1.179429002e+02 1.72 5.285477746e+01 9.300625645e+01 1.101528905e+02 1.74 4.859041145e+01 8.657704507e+01 1.028434920e+02 1.76 4.460980339e+01 8.054869070e+01 9.598398309e+01 1.78 4.089270382e+01 7.489452691e+01 8.954535379e+01 1.80 3.742026622e+01 6.958992603e+01 8.350018666e+01 1.82 3.417506262e+01 6.461221126e+01 7.782258949e+01 1.84 3.114104044e+01 5.994040254e+01 7.248825398e+01 1.86 2.830388766e+01 5.555501806e+01 6.747458164e+01 1.88 2.565157880e+01 5.143786921e+01 6.276077370e+01 1.90 2.317261656e+01 4.757196125e+01 5.832781658e+01 1.92 2.086599299e+01 4.394142222e+01 5.415827360e+01 1.94 1.872390767e+01 4.053144999e+01 5.023602768e+01 1.96 1.673535875e+01 3.732826593e+01 4.654602664e+01 1.98 1.489006709e+01 3.431906442e+01 4.307408258e+01 2.00 1.317842661e+01 3.149195190e+01 3.980677142e+01 2.02 1.159142254e+01 2.883591429e+01 3.673140520e+01 2.04 1.012059607e+01 2.634160099e+01 3.383608502e+01 2.06 8.757960953e+00 2.399965046e+01 3.110975674e+01 2.08 7.496003773e+00 2.180384357e+01 2.854229055e+01 2.10 6.327704279e+00 1.975380443e+01 2.612532993e+01 2.12 5.246563643e+00 1.784073412e+01 2.385044333e+01 2.14 4.246610846e+00 1.605576714e+01 2.171353567e+01 2.16 3.322350884e+00 1.439056518e+01 1.971393926e+01 2.18 2.468736068e+00 1.283730284e+01 1.784351374e+01 2.20 1.681058716e+00 1.138866693e+01 1.609444174e+01 2.22 9.549003797e-01 1.003781232e+01 1.445938340e+01 2.24 2.860770358e-01 8.778338525e+00 1.293143114e+01 2.26 -3.293780941e-01 7.604284591e+00 1.150408172e+01 2.28 -8.952180435e-01 6.510134466e+00 1.017120144e+01 2.30 -1.414962620e+00 5.490838556e+00 8.927039127e+00 2.32 -1.891894623e+00 4.541778831e+00 7.766192733e+00 2.34 -2.329064571e+00 3.658738850e+00 6.683586178e+00 2.36 -2.729278900e+00 2.837824370e+00 5.674429736e+00 2.38 -3.095120318e+00 2.075397748e+00 4.734170408e+00 2.40 -3.428959158e+00 1.368020325e+00 3.858470558e+00 2.42 -3.732972251e+00 7.123982695e-01 3.043194504e+00 2.44 -4.009161579e+00 1.053609298e-01 2.284428207e+00 2.46 -4.259370967e+00 -4.561683192e-01 1.578506971e+00 2.48 -4.485301049e+00 -9.751737982e-01 9.220374181e-01 2.50 -4.688523739e+00 -1.454535140e+00 3.118808811e-01 2.52 -4.870497194e+00 -1.897001557e+00 -2.548436121e-01 2.54 -5.032577136e+00 -2.305159974e+00 -7.808072190e-01 2.56 -5.176051263e+00 -2.681406334e+00 -1.268495990e+00 2.58 -5.302123676e+00 -3.027928924e+00 -1.720232971e+00 2.60 -5.411951388e+00 -3.346709082e+00 -2.138190850e+00 2.62 -5.506644366e+00 -3.639535480e+00 -2.524394197e+00 2.64 -5.587281096e+00 -3.908046212e+00 -2.880736538e+00 2.66 -5.654981362e+00 -4.153737885e+00 -3.208964852e+00 2.68 -5.710855177e+00 -4.378009333e+00 -3.510708667e+00 2.70 -5.755696181e+00 -4.582178080e+00 -3.787495055e+00 2.72 -5.790293626e+00 -4.767493442e+00 -4.040771300e+00 2.74 -5.815434128e+00 -4.935142462e+00 -4.271926890e+00 2.76 -5.831890068e+00 -5.086250160e+00 -4.482311332e+00 2.78 -5.840407233e+00 -5.221872932e+00 -4.673244507e+00 2.80 -5.841704683e+00 -5.343010596e+00 -4.846023626e+00 2.82 -5.836441424e+00 -5.450580885e+00 -5.001912189e+00 2.84 -5.824988198e+00 -5.545440420e+00 -5.142131426e+00 2.86 -5.807483301e+00 -5.628386564e+00 -5.267840920e+00 2.88 -5.784109725e+00 -5.700181936e+00 -5.380119384e+00 2.90 -5.755066137e+00 -5.761629533e+00 -5.479949835e+00 2.92 -5.720570839e+00 -5.813354796e+00 -5.568213460e+00 2.94 -5.680860148e+00 -5.855938185e+00 -5.645693401e+00 2.96 -5.636198584e+00 -5.889882883e+00 -5.713078294e+00 2.98 -5.587084572e+00 -5.915686852e+00 -5.771079533e+00 3.00 -5.533719381e+00 -5.933838153e+00 -5.820344438e+00 3.02 -5.476245468e+00 -5.944809129e+00 -5.861273184e+00 3.04 -5.414833094e+00 -5.949048032e+00 -5.894257984e+00 3.06 -5.349675895e+00 -5.946992853e+00 -5.919695445e+00 3.08 -5.280987391e+00 -5.938930761e+00 -5.937988536e+00 3.10 -5.208998208e+00 -5.925016104e+00 -5.949547861e+00 3.12 -5.133953443e+00 -5.905363496e+00 -5.954791915e+00 3.14 -5.056109546e+00 -5.880081991e+00 -5.954145632e+00 3.16 -4.975741498e+00 -5.849306212e+00 -5.948031305e+00 3.18 -4.893145091e+00 -5.813217708e+00 -5.936705764e+00 3.20 -4.808603785e+00 -5.772034636e+00 -5.920264677e+00 3.22 -4.722379260e+00 -5.726010366e+00 -5.898842327e+00 3.24 -4.634707544e+00 -5.675630700e+00 -5.872596614e+00 3.26 -4.545799587e+00 -5.621266264e+00 -5.841705052e+00 3.28 -4.455847005e+00 -5.563155356e+00 -5.806354222e+00 3.30 -4.365032202e+00 -5.501583014e+00 -5.766735168e+00 3.32 -4.273540642e+00 -5.436870715e+00 -5.723073151e+00 3.34 -4.181568499e+00 -5.369360876e+00 -5.675781197e+00 3.36 -4.089345568e+00 -5.299398003e+00 -5.625012309e+00 3.38 -3.997111135e+00 -5.227310076e+00 -5.570873873e+00 3.40 -3.905125083e+00 -5.153392117e+00 -5.513487551e+00 3.42 -3.813647499e+00 -5.077907726e+00 -5.452985830e+00 3.44 -3.722936386e+00 -5.001091743e+00 -5.389508704e+00 3.46 -3.633212757e+00 -4.923153190e+00 -5.323201020e+00 3.48 -3.544665633e+00 -4.844265578e+00 -5.254211052e+00 3.50 -3.457439674e+00 -4.764575348e+00 -5.182682531e+00 3.52 -3.371655339e+00 -4.684209329e+00 -5.108793009e+00 3.54 -3.287383629e+00 -4.603280305e+00 -5.032719875e+00 3.56 -3.204673353e+00 -4.521890616e+00 -4.954675085e+00 3.58 -3.123551346e+00 -4.440134147e+00 -4.874886333e+00 3.60 -3.044027575e+00 -4.358097208e+00 -4.793601962e+00 3.62 -2.966099367e+00 -4.275858800e+00 -4.711093104e+00 3.64 -2.889754844e+00 -4.193490727e+00 -4.627651400e+00 3.66 -2.814975742e+00 -4.111057911e+00 -4.543581497e+00 3.68 -2.741739637e+00 -4.028619194e+00 -4.459188792e+00 3.70 -2.670021619e+00 -3.946228831e+00 -4.374764299e+00 3.72 -2.599795443e+00 -3.863938773e+00 -4.290569521e+00 3.74 -2.531034215e+00 -3.781801749e+00 -4.206824405e+00 3.76 -2.463710743e+00 -3.699874964e+00 -4.123700638e+00 3.78 -2.397797657e+00 -3.618224080e+00 -4.041321058e+00 3.80 -2.333267419e+00 -3.536926892e+00 -3.959764490e+00 3.82 -2.270092317e+00 -3.456075989e+00 -3.879074219e+00 3.84 -2.208244483e+00 -3.375779599e+00 -3.799268028e+00 3.86 -2.147695960e+00 -3.296160009e+00 -3.720347949e+00 3.88 -2.088418829e+00 -3.217349314e+00 -3.642308511e+00 3.90 -2.030385352e+00 -3.139482848e+00 -3.565142878e+00 3.92 -1.973564267e+00 -3.062687128e+00 -3.488840653e+00 3.94 -1.917937132e+00 -2.987089247e+00 -3.413415851e+00 3.96 -1.863472838e+00 -2.912783089e+00 -3.338866661e+00 3.98 -1.810145806e+00 -2.839844676e+00 -3.265203851e+00 4.00 -1.757931298e+00 -2.768326088e+00 -3.192442104e+00 4.02 -1.706805618e+00 -2.698257256e+00 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-5.841938953e-02 -1.785406776e-01 -2.591074813e-01 5.82 -5.576455322e-02 -1.725567749e-01 -2.512565031e-01 5.84 -5.324581308e-02 -1.667616270e-01 -2.435468575e-01 5.86 -5.085653722e-02 -1.611370672e-01 -2.359673942e-01 5.88 -4.858915831e-02 -1.556656967e-01 -2.285068478e-01 5.90 -4.643531805e-02 -1.503309536e-01 -2.211538832e-01 5.92 -4.438626553e-02 -1.451171578e-01 -2.138971608e-01 5.94 -4.243307410e-02 -1.400095439e-01 -2.067254242e-01 5.96 -4.056676620e-02 -1.349942928e-01 -1.996276153e-01 5.98 -3.877851612e-02 -1.300585712e-01 -1.925930169e-01 6.00 -3.705982269e-02 -1.251905860e-01 -1.856114294e-01