# 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 = PbZr3 # 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 5.524707852e+02 nan nan 1.16 5.134251892e+02 nan nan 1.18 4.773440011e+02 nan nan 1.20 4.439757846e+02 nan nan 1.22 4.130922494e+02 nan nan 1.24 3.844866865e+02 nan nan 1.26 3.579732384e+02 nan nan 1.28 3.333846211e+02 4.879139537e+02 5.499142692e+02 1.30 3.105683012e+02 4.564251572e+02 5.150498067e+02 1.32 2.893837007e+02 4.271056345e+02 4.825602556e+02 1.34 2.697013965e+02 3.997868217e+02 4.522647314e+02 1.36 2.514029599e+02 3.743157731e+02 4.239975614e+02 1.38 2.343800555e+02 3.505537704e+02 3.976066811e+02 1.40 2.185335890e+02 3.283745328e+02 3.729527484e+02 1.42 2.037732099e+02 3.076625561e+02 3.499081940e+02 1.44 1.900168697e+02 2.883114713e+02 3.283561656e+02 1.46 1.771901724e+02 2.702225467e+02 3.081895440e+02 1.48 1.652254792e+02 2.533038801e+02 2.893098743e+02 1.50 1.540609209e+02 2.374705088e+02 2.716262894e+02 1.52 1.436396255e+02 2.226447790e+02 2.550549176e+02 1.54 1.339092751e+02 2.087561156e+02 2.395186151e+02 1.56 1.248216052e+02 1.957401538e+02 2.249466449e+02 1.58 1.163318794e+02 1.835377379e+02 2.112740425e+02 1.60 1.083984334e+02 1.720942272e+02 1.984408840e+02 1.62 1.009825321e+02 1.613590912e+02 1.863917368e+02 1.64 9.404832816e+01 1.512857014e+02 1.750752315e+02 1.66 8.756275866e+01 1.418310436e+02 1.644436398e+02 1.68 8.149520261e+01 1.329553257e+02 1.544524943e+02 1.70 7.581713663e+01 1.246214877e+02 1.450602937e+02 1.72 7.050190720e+01 1.167947141e+02 1.362283701e+02 1.74 6.552469819e+01 1.094421288e+02 1.279207923e+02 1.76 6.086255534e+01 1.025327360e+02 1.201042643e+02 1.78 5.649432111e+01 9.603755206e+01 1.127479026e+02 1.80 5.240047141e+01 8.992972626e+01 1.058229613e+02 1.82 4.856292409e+01 8.418453056e+01 9.930252042e+01 1.84 4.496486965e+01 7.877916788e+01 9.316131225e+01 1.86 4.159073426e+01 7.369257185e+01 8.737568967e+01 1.88 3.842713338e+01 6.890513896e+01 8.192367381e+01 1.90 3.546162664e+01 6.439851896e+01 7.678497638e+01 1.92 3.268395400e+01 6.015544480e+01 7.194085625e+01 1.94 3.008669626e+01 5.615963205e+01 6.737390258e+01 1.96 2.765862395e+01 5.239574349e+01 6.306778131e+01 1.98 2.538897022e+01 4.884940169e+01 5.900702353e+01 2.00 2.326756739e+01 4.550721057e+01 5.517691747e+01 2.02 2.128480906e+01 4.235672825e+01 5.156349149e+01 2.04 1.943166104e+01 3.938672150e+01 4.815358813e+01 2.06 1.769961461e+01 3.658750560e+01 4.493494447e+01 2.08 1.608070822e+01 3.394926903e+01 4.189622116e+01 2.10 1.456754521e+01 3.146606271e+01 3.902726046e+01 2.12 1.315329935e+01 2.913088495e+01 3.631938964e+01 2.14 1.183169054e+01 2.693519123e+01 3.376378920e+01 2.16 1.059690880e+01 2.487097001e+01 3.135550072e+01 2.18 9.443578146e+00 2.293067400e+01 2.908744481e+01 2.20 8.366647236e+00 2.110717343e+01 2.695155360e+01 2.22 7.361348130e+00 1.939368987e+01 2.494019088e+01 2.24 6.423148791e+00 1.778376771e+01 2.304613302e+01 2.26 5.547745372e+00 1.627127681e+01 2.126257018e+01 2.28 4.731071896e+00 1.485043386e+01 1.958309359e+01 2.30 3.969334343e+00 1.351583778e+01 1.800171387e+01 2.32 3.259029175e+00 1.226245838e+01 1.651283228e+01 2.34 2.596943613e+00 1.108562301e+01 1.511121994e+01 2.36 1.980163172e+00 9.980964302e+00 1.379198420e+01 2.38 1.406021871e+00 8.944379061e+00 1.255052665e+01 2.40 8.720618570e-01 7.971995078e+00 1.138251782e+01 2.42 3.759849392e-01 7.060139109e+00 1.028387108e+01 2.44 -8.438347122e-02 6.205329459e+00 9.250735068e+00 2.46 -5.111130851e-01 5.404254318e+00 8.279489584e+00 2.48 -9.061747721e-01 4.653765057e+00 7.366740161e+00 2.50 -1.271441314e+00 3.950871946e+00 6.509286576e+00 2.52 -1.608688516e+00 3.292743896e+00 5.704118429e+00 2.54 -1.919594784e+00 2.676710851e+00 4.948372113e+00 2.56 -2.205765975e+00 2.100266841e+00 4.239313769e+00 2.58 -2.468713501e+00 1.561070944e+00 3.574328084e+00 2.60 -2.709883295e+00 1.056943388e+00 2.950918075e+00 2.62 -2.930655389e+00 5.858577088e-01 2.366714972e+00 2.64 -3.132354760e+00 1.459158862e-01 1.819478425e+00 2.66 -3.316243082e+00 -2.646537438e-01 1.307117736e+00 2.68 -3.483561645e+00 -6.475246000e-01 8.276790874e-01 2.70 -3.635611472e+00 -1.004282691e+00 3.793390295e-01 2.72 -3.773328821e+00 -1.336436025e+00 -3.961061914e-02 2.74 -3.897573068e+00 -1.645418923e+00 -4.307803407e-01 2.76 -4.009172616e+00 -1.932591689e+00 -7.957002797e-01 2.78 -4.108919959e+00 -2.199233872e+00 -1.135834546e+00 2.80 -4.197581925e+00 -2.446555176e+00 -1.452595818e+00 2.82 -4.275888474e+00 -2.675670493e+00 -1.747345295e+00 2.84 -4.344543527e+00 -2.887619099e+00 -2.021395662e+00 2.86 -4.404110474e+00 -3.083365811e+00 -2.276002772e+00 2.88 -4.454841544e+00 -3.263809151e+00 -2.512354847e+00 2.90 -4.496962902e+00 -3.429790255e+00 -2.731562114e+00 2.92 -4.530743391e+00 -3.582170784e+00 -2.934650688e+00 2.94 -4.556479486e+00 -3.721732480e+00 -3.122562609e+00 2.96 -4.574480224e+00 -3.849139814e+00 -3.296155664e+00 2.98 -4.585066335e+00 -3.964966324e+00 -3.456237731e+00 3.00 -4.588566162e+00 -4.069769057e+00 -3.603546497e+00 3.02 -4.585313820e+00 -4.164098324e+00 -3.738911133e+00 3.04 -4.575647895e+00 -4.248491423e+00 -3.862919991e+00 3.06 -4.559910552e+00 -4.323484393e+00 -3.976076309e+00 3.08 -4.538447063e+00 -4.389588515e+00 -4.078886836e+00 3.10 -4.511605611e+00 -4.447280538e+00 -4.171863322e+00 3.12 -4.479736942e+00 -4.496856665e+00 -4.255523021e+00 3.14 -4.443193182e+00 -4.538551035e+00 -4.330387369e+00 3.16 -4.402325111e+00 -4.572546016e+00 -4.396978076e+00 3.18 -4.357477639e+00 -4.599063265e+00 -4.455810427e+00 3.20 -4.308984092e+00 -4.618367305e+00 -4.507348118e+00 3.22 -4.257160848e+00 -4.630759749e+00 -4.551820341e+00 3.24 -4.202304349e+00 -4.636574758e+00 -4.589382727e+00 3.26 -4.144692236e+00 -4.636175619e+00 -4.620216350e+00 3.28 -4.084589182e+00 -4.629951502e+00 -4.644516654e+00 3.30 -4.022256547e+00 -4.618312727e+00 -4.662487679e+00 3.32 -3.957963592e+00 -4.601682937e+00 -4.674339101e+00 3.34 -3.891993619e+00 -4.580487700e+00 -4.680285006e+00 3.36 -3.824664067e+00 -4.555140731e+00 -4.680543492e+00 3.38 -3.756300675e+00 -4.526030350e+00 -4.675336468e+00 3.40 -3.687244963e+00 -4.493507211e+00 -4.664889373e+00 3.42 -3.617831764e+00 -4.457886613e+00 -4.649430795e+00 3.44 -3.548381453e+00 -4.419436208e+00 -4.629192082e+00 3.46 -3.479167887e+00 -4.378388766e+00 -4.604407149e+00 3.48 -3.410419226e+00 -4.334946289e+00 -4.575312678e+00 3.50 -3.342307094e+00 -4.289286933e+00 -4.542141945e+00 3.52 -3.274970351e+00 -4.241571149e+00 -4.505155619e+00 3.54 -3.208518559e+00 -4.191946420e+00 -4.464597819e+00 3.56 -3.142986570e+00 -4.140550519e+00 -4.420731729e+00 3.58 -3.078374698e+00 -4.087513519e+00 -4.373834007e+00 3.60 -3.014672804e+00 -4.032958939e+00 -4.324197255e+00 3.62 -2.951864941e+00 -3.977004419e+00 -4.272130709e+00 3.64 -2.889932434e+00 -3.919762261e+00 -4.217957991e+00 3.66 -2.828855772e+00 -3.861340118e+00 -4.162011163e+00 3.68 -2.768615699e+00 -3.801842025e+00 -4.104621195e+00 3.70 -2.709193562e+00 -3.741369906e+00 -4.046106049e+00 3.72 -2.650567732e+00 -3.680025622e+00 -3.986758479e+00 3.74 -2.592713521e+00 -3.617913523e+00 -3.926835906e+00 3.76 -2.535609091e+00 -3.555143382e+00 -3.866554218e+00 3.78 -2.479235426e+00 -3.491833393e+00 -3.806086279e+00 3.80 -2.423576183e+00 -3.428112785e+00 -3.745564753e+00 3.82 -2.368617684e+00 -3.364123436e+00 -3.685087988e+00 3.84 -2.314349072e+00 -3.300030025e+00 -3.624727392e+00 3.86 -2.260762542e+00 -3.236014313e+00 -3.564534900e+00 3.88 -2.207853610e+00 -3.172227281e+00 -3.504549541e+00 3.90 -2.155621347e+00 -3.108821033e+00 -3.444802612e+00 3.92 -2.104064506e+00 -3.045938475e+00 -3.385315145e+00 3.94 -2.053198194e+00 -2.983721267e+00 -3.326136392e+00 3.96 -2.003027235e+00 -2.922277252e+00 -3.267299410e+00 3.98 -1.953564377e+00 -2.861694291e+00 -3.208811260e+00 4.00 -1.904824752e+00 -2.802034120e+00 -3.150681117e+00 4.02 -1.856825174e+00 -2.743333765e+00 -3.092921027e+00 4.04 -1.809583388e+00 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-1.368484353e+00 4.76 -6.443541236e-01 -1.138028849e+00 -1.334352611e+00 4.78 -6.245794197e-01 -1.108314227e+00 -1.300986201e+00 4.80 -6.052566439e-01 -1.079227896e+00 -1.268362462e+00 4.82 -5.863630825e-01 -1.050778923e+00 -1.236460449e+00 4.84 -5.678760444e-01 -1.022945237e+00 -1.205261073e+00 4.86 -5.497730408e-01 -9.957157973e-01 -1.174747105e+00 4.88 -5.320320211e-01 -9.690794867e-01 -1.144903078e+00 4.90 -5.146316742e-01 -9.430250876e-01 -1.115715114e+00 4.92 -4.975518062e-01 -9.175412413e-01 -1.087170711e+00 4.94 -4.807737977e-01 -8.926163996e-01 -1.059258513e+00 4.96 -4.642811387e-01 -8.682387763e-01 -1.031968074e+00 4.98 -4.480600274e-01 -8.443963052e-01 -1.005289640e+00 5.00 -4.321000046e-01 -8.210766087e-01 -9.792139412e-01 5.02 -4.163945819e-01 -7.982669841e-01 -9.537320276e-01 5.04 -4.009418017e-01 -7.759544084e-01 -9.288351173e-01 5.06 -3.857446566e-01 -7.541255649e-01 -9.045144841e-01 5.08 -3.708112853e-01 -7.327668934e-01 -8.807613686e-01 5.10 -3.561548667e-01 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-1.578749985e-01 -4.011880422e-01 -5.246149329e-01 5.48 -1.504666800e-01 -3.873466033e-01 -5.101672776e-01 5.50 -1.433348183e-01 -3.739070807e-01 -4.960753970e-01 5.52 -1.364647122e-01 -3.608806250e-01 -4.823284615e-01 5.54 -1.298443562e-01 -3.482763879e-01 -4.689105384e-01 5.56 -1.234645040e-01 -3.361007151e-01 -4.558214881e-01 5.58 -1.173185973e-01 -3.243565122e-01 -4.430443669e-01 5.60 -1.114025677e-01 -3.130428346e-01 -4.305680541e-01 5.62 -1.057145175e-01 -3.021547254e-01 -4.183813241e-01 5.64 -1.002542917e-01 -2.916832972e-01 -4.064728383e-01 5.66 -9.502295845e-02 -2.816160267e-01 -3.948311378e-01 5.68 -9.002222621e-02 -2.719372143e-01 -3.834446379e-01 5.70 -8.525383607e-02 -2.626285504e-01 -3.723016262e-01 5.72 -8.071896922e-02 -2.536697317e-01 -3.613902642e-01 5.74 -7.641771628e-02 -2.450390757e-01 -3.506985930e-01 5.76 -7.234865374e-02 -2.367140962e-01 -3.402145460e-01 5.78 -6.850855023e-02 -2.286720113e-01 -3.299259673e-01 5.80 -6.489221963e-02 -2.208901729e-01 -3.198206396e-01 5.82 -6.149251471e-02 -2.133464109e-01 -3.098863197e-01 5.84 -5.830045586e-02 -2.060193002e-01 -3.001107861e-01 5.86 -5.530546423e-02 -1.988883576e-01 -2.904818977e-01 5.88 -5.249566673e-02 -1.919341819e-01 -2.809876650e-01 5.90 -4.985774630e-02 -1.851385511e-01 -2.716163368e-01 5.92 -4.737830372e-02 -1.784844886e-01 -2.623565007e-01 5.94 -4.504408458e-02 -1.719563106e-01 -2.531972013e-01 5.96 -4.284171574e-02 -1.655396648e-01 -2.441280757e-01 5.98 -4.075803912e-02 -1.592215689e-01 -2.351395077e-01 6.00 -3.878038269e-02 -1.529904550e-01 -2.262228017e-01