# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Hybrid # implementation = 2013--Hale-L-M--Pd-Ag-H-Hybrid--LAMMPS--ipr1 # composition = AgPd # 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 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 4.731853909e+03 4.731853909e+03 nan nan 0.84 nan nan nan nan 4.332087122e+03 4.332087122e+03 nan nan 0.86 nan nan nan nan 3.970959161e+03 3.970959161e+03 nan nan 0.88 nan nan nan nan 3.640308189e+03 3.640308189e+03 nan nan 0.90 nan nan nan nan 3.336730445e+03 3.336730445e+03 nan nan 0.92 5.271984852e+03 5.271984852e+03 nan nan 3.057882832e+03 3.057882832e+03 nan nan 0.94 4.898983380e+03 4.898983380e+03 nan nan 2.798692689e+03 2.798692689e+03 nan nan 0.96 4.553736320e+03 4.553736320e+03 nan nan 2.558324803e+03 2.558324803e+03 nan nan 0.98 4.233852313e+03 4.233852313e+03 nan nan 2.336256592e+03 2.336256592e+03 nan nan 1.00 3.933627516e+03 3.933627516e+03 nan nan 2.132275581e+03 2.132275581e+03 nan nan 1.02 3.649384034e+03 3.649384034e+03 nan nan 1.944174328e+03 1.944174328e+03 nan nan 1.04 3.380874966e+03 3.380874966e+03 4.638927227e+03 4.638927227e+03 1.770656539e+03 1.770656539e+03 4.889805704e+03 4.889805704e+03 1.06 3.128391503e+03 3.128391503e+03 4.334742031e+03 4.334742031e+03 1.608978329e+03 1.608978329e+03 4.557768215e+03 4.557768215e+03 1.08 2.889993873e+03 2.889993873e+03 4.052222605e+03 4.052222605e+03 1.458050763e+03 1.458050763e+03 4.249126557e+03 4.249126557e+03 1.10 2.666913646e+03 2.666913646e+03 3.788677348e+03 3.788677348e+03 1.317244738e+03 1.317244738e+03 3.962189808e+03 3.962189808e+03 1.12 2.459105316e+03 2.459105316e+03 3.541518910e+03 3.541518910e+03 1.184269190e+03 1.184269190e+03 3.695425187e+03 3.695425187e+03 1.14 2.266517349e+03 2.266517349e+03 3.308113411e+03 3.308113411e+03 1.058415205e+03 1.058415205e+03 3.447864199e+03 3.447864199e+03 1.16 2.087190792e+03 2.087190792e+03 3.085864308e+03 3.085864308e+03 9.391386846e+02 9.391386846e+02 3.218497490e+03 3.218497490e+03 1.18 1.919709704e+03 1.919709704e+03 2.873091794e+03 2.873091794e+03 8.254257021e+02 8.254257021e+02 3.004571045e+03 3.004571045e+03 1.20 1.763295340e+03 1.763295340e+03 2.668642869e+03 2.668642869e+03 7.165942051e+02 7.165942051e+02 2.804008821e+03 2.804008821e+03 1.22 1.616124036e+03 1.616124036e+03 2.472546345e+03 2.472546345e+03 6.129245947e+02 6.129245947e+02 2.615188392e+03 2.615188392e+03 1.24 1.477513538e+03 1.477513538e+03 2.285922242e+03 2.285922242e+03 5.154048296e+02 5.154048296e+02 2.437103653e+03 2.437103653e+03 1.26 1.347380915e+03 1.347380915e+03 2.108437714e+03 2.108437714e+03 4.230689786e+02 4.230689786e+02 2.268644195e+03 2.268644195e+03 1.28 1.224209800e+03 1.224209800e+03 1.941270332e+03 1.941270332e+03 3.360284959e+02 3.360284959e+02 2.108325459e+03 2.108325459e+03 1.30 1.107084687e+03 1.107084687e+03 1.784825563e+03 1.784825563e+03 2.546424648e+02 2.546424648e+02 1.955253433e+03 1.955253433e+03 1.32 9.958702205e+02 9.958702205e+02 1.638631032e+03 1.638631032e+03 1.790134109e+02 1.790134109e+02 1.808979446e+03 1.808979446e+03 1.34 8.904414109e+02 8.904414109e+02 1.502078664e+03 1.502078664e+03 1.089548574e+02 1.089548574e+02 1.669834542e+03 1.669834542e+03 1.36 7.904492139e+02 7.904492139e+02 1.374400168e+03 1.374400168e+03 4.775747712e+01 4.775747712e+01 1.537708497e+03 1.537708497e+03 1.38 6.957528348e+02 6.957528348e+02 1.255291084e+03 1.255291084e+03 3.134852351e+01 3.134852351e+01 1.412716772e+03 1.412716772e+03 1.40 6.065520235e+02 6.065520235e+02 1.144359766e+03 1.144359766e+03 2.745365908e+01 2.745365908e+01 1.295189030e+03 1.295189030e+03 1.42 5.234533203e+02 5.234533203e+02 1.040405033e+03 1.040405033e+03 2.477349226e+01 2.477349226e+01 1.185094792e+03 1.185094792e+03 1.44 4.461800962e+02 4.461800962e+02 9.430012313e+02 9.430012313e+02 2.239476518e+01 2.239476518e+01 1.081892883e+03 1.081892883e+03 1.46 3.734754483e+02 3.734754483e+02 8.520184123e+02 8.520184123e+02 2.026489838e+01 2.026489838e+01 9.849916494e+02 9.849916494e+02 1.48 3.050325836e+02 3.050325836e+02 7.667602586e+02 7.667602586e+02 1.834405391e+01 1.834405391e+01 8.942748314e+02 8.942748314e+02 1.50 2.406328582e+02 2.406328582e+02 6.865879893e+02 6.865879893e+02 1.660943241e+01 1.660943241e+01 8.097371280e+02 8.097371280e+02 1.52 1.801799253e+02 1.801799253e+02 6.114141412e+02 6.114141412e+02 1.504106062e+01 1.504106062e+01 7.305593706e+02 7.305593706e+02 1.54 1.236206625e+02 1.236206625e+02 5.412103364e+02 5.412103364e+02 1.361972955e+01 1.361972955e+01 6.561904461e+02 6.561904461e+02 1.56 7.070307771e+01 7.070307771e+01 4.751978779e+02 4.751978779e+02 1.231878688e+01 1.231878688e+01 5.864475072e+02 5.864475072e+02 1.58 3.823626086e+01 3.823626086e+01 4.127378162e+02 4.127378162e+02 1.112069338e+01 1.112069338e+01 5.208981102e+02 5.208981102e+02 1.60 3.056934835e+01 3.056934835e+01 3.537208710e+02 3.537208710e+02 1.003412873e+01 1.003412873e+01 4.590291388e+02 4.590291388e+02 1.62 2.752195766e+01 2.752195766e+01 2.981077141e+02 2.981077141e+02 9.046654623e+00 9.046654623e+00 4.007071573e+02 4.007071573e+02 1.64 2.520633015e+01 2.520633015e+01 2.458458796e+02 2.458458796e+02 8.146427664e+00 8.146427664e+00 3.457627676e+02 3.457627676e+02 1.66 2.310634247e+01 2.310634247e+01 1.965877895e+02 1.965877895e+02 7.327017566e+00 7.327017566e+00 2.938722114e+02 2.938722114e+02 1.68 2.117859055e+01 2.117859055e+01 1.501284208e+02 1.501284208e+02 6.580229415e+00 6.580229415e+00 2.447428748e+02 2.447428748e+02 1.70 1.939420586e+01 1.939420586e+01 1.062718503e+02 1.062718503e+02 5.898106689e+00 5.898106689e+00 1.982731157e+02 1.982731157e+02 1.72 1.774161596e+01 1.774161596e+01 6.482359622e+01 6.482359622e+01 5.272781861e+00 5.272781861e+00 1.543655723e+02 1.543655723e+02 1.74 1.620772043e+01 1.620772043e+01 3.942819762e+01 3.942819762e+01 4.696578908e+00 4.696578908e+00 1.127505951e+02 1.127505951e+02 1.76 1.478034348e+01 1.478034348e+01 3.159546195e+01 3.159546195e+01 4.162361591e+00 4.162361591e+00 7.315077767e+01 7.315077767e+01 1.78 1.343866907e+01 1.343866907e+01 2.834756014e+01 2.834756014e+01 3.659121798e+00 3.659121798e+00 4.319055895e+01 4.319055895e+01 1.80 1.218409239e+01 1.218409239e+01 2.617093032e+01 2.617093032e+01 3.187793095e+00 3.187793095e+00 3.293328268e+01 3.293328268e+01 1.82 1.102341340e+01 1.102341340e+01 2.425974699e+01 2.425974699e+01 2.752378364e+00 2.752378364e+00 2.899541613e+01 2.899541613e+01 1.84 9.948338452e+00 9.948338452e+00 2.247093029e+01 2.247093029e+01 2.348923578e+00 2.348923578e+00 2.668100686e+01 2.668100686e+01 1.86 8.954485387e+00 8.954485387e+00 2.079537914e+01 2.079537914e+01 1.975360979e+00 1.975360979e+00 2.476905278e+01 2.476905278e+01 1.88 8.036811191e+00 8.036811191e+00 1.923164242e+01 1.923164242e+01 1.627432594e+00 1.627432594e+00 2.299624248e+01 2.299624248e+01 1.90 7.187482814e+00 7.187482814e+00 1.776504306e+01 1.776504306e+01 1.297747191e+00 1.297747191e+00 2.132273689e+01 2.132273689e+01 1.92 6.404155293e+00 6.404155293e+00 1.638863665e+01 1.638863665e+01 9.919838658e-01 9.919838658e-01 1.974463331e+01 1.974463331e+01 1.94 5.681186656e+00 5.681186656e+00 1.509264682e+01 1.509264682e+01 7.065565064e-01 7.065565064e-01 1.825679063e+01 1.825679063e+01 1.96 5.013714465e+00 5.013714465e+00 1.386975795e+01 1.386975795e+01 4.396250542e-01 4.396250542e-01 1.684761653e+01 1.684761653e+01 1.98 4.396825652e+00 4.396825652e+00 1.271378184e+01 1.271378184e+01 1.895327870e-01 1.895327870e-01 1.552211389e+01 1.552211389e+01 2.00 3.825499882e+00 3.825499882e+00 1.161996733e+01 1.161996733e+01 -4.512658631e-02 -4.512658631e-02 1.427014115e+01 1.427014115e+01 2.02 3.295282836e+00 3.295282836e+00 1.058528017e+01 1.058528017e+01 -2.654615938e-01 -2.654615938e-01 1.308760406e+01 1.308760406e+01 2.04 2.802711934e+00 2.802711934e+00 9.607845764e+00 9.607845764e+00 -4.723131374e-01 -4.723131374e-01 1.196417310e+01 1.196417310e+01 2.06 2.344453429e+00 2.344453429e+00 8.683973767e+00 8.683973767e+00 -6.663954036e-01 -6.663954036e-01 1.089929227e+01 1.089929227e+01 2.08 1.917289041e+00 1.917289041e+00 7.805005633e+00 7.805005633e+00 -8.485469094e-01 -8.485469094e-01 9.895821759e+00 9.895821759e+00 2.10 1.518365831e+00 1.518365831e+00 6.970936494e+00 6.970936494e+00 -1.020430553e+00 -1.020430553e+00 8.948413920e+00 8.948413920e+00 2.12 1.145453720e+00 1.145453720e+00 6.171278404e+00 6.171278404e+00 -1.186079847e+00 -1.186079847e+00 8.053848424e+00 8.053848424e+00 2.14 7.968784831e-01 7.968784831e-01 5.407487599e+00 5.407487599e+00 -1.344024380e+00 -1.344024380e+00 7.208680786e+00 7.208680786e+00 2.16 4.705331848e-01 4.705331848e-01 4.689216354e+00 4.689216354e+00 -1.488764088e+00 -1.488764088e+00 6.407890334e+00 6.407890334e+00 2.18 1.609390772e-01 1.609390772e-01 4.012015578e+00 4.012015578e+00 -1.622066601e+00 -1.622066601e+00 5.649869702e+00 5.649869702e+00 2.20 -1.323677070e-01 -1.323677070e-01 3.374323919e+00 3.374323919e+00 -1.744273981e+00 -1.744273981e+00 4.931511506e+00 4.931511506e+00 2.22 -4.072054745e-01 -4.072054745e-01 2.774733997e+00 2.774733997e+00 -1.855700506e+00 -1.855700506e+00 4.250566351e+00 4.250566351e+00 2.24 -6.656734939e-01 -6.656734939e-01 2.211957986e+00 2.211957986e+00 -1.956629172e+00 -1.956629172e+00 3.605274797e+00 3.605274797e+00 2.26 -9.085625751e-01 -9.085625751e-01 1.684773574e+00 1.684773574e+00 -2.047337400e+00 -2.047337400e+00 2.994289022e+00 2.994289022e+00 2.28 -1.136482425e+00 -1.136482425e+00 1.191930224e+00 1.191930224e+00 -2.128198774e+00 -2.128198774e+00 2.416173434e+00 2.416173434e+00 2.30 -1.349858571e+00 -1.349858571e+00 7.318566005e-01 7.318566005e-01 -2.199935274e+00 -2.199935274e+00 1.868075461e+00 1.868075461e+00 2.32 -1.548990077e+00 -1.548990077e+00 3.022287556e-01 3.022287556e-01 -2.263733014e+00 -2.263733014e+00 1.346665198e+00 1.346665198e+00 2.34 -1.734391329e+00 -1.734391329e+00 -9.648602380e-02 -9.648602380e-02 -2.317528331e+00 -2.317528331e+00 8.562535770e-01 8.562535770e-01 2.36 -1.907656264e+00 -1.907656264e+00 -4.654379570e-01 -4.654379570e-01 -2.361747460e+00 -2.361747460e+00 3.975865430e-01 3.975865430e-01 2.38 -2.073236265e+00 -2.073236265e+00 -8.053146661e-01 -8.053146661e-01 -2.396506005e+00 -2.396506005e+00 -2.979423751e-02 -2.979423751e-02 2.40 -2.234555570e+00 -2.234555570e+00 -1.116780417e+00 -1.116780417e+00 -2.421961102e+00 -2.421961102e+00 -4.258797141e-01 -4.258797141e-01 2.42 -2.376633379e+00 -2.376633379e+00 -1.400592947e+00 -1.400592947e+00 -2.438332935e+00 -2.438332935e+00 -7.908745174e-01 -7.908745174e-01 2.44 -2.503003749e+00 -2.503003749e+00 -1.657721646e+00 -1.657721646e+00 -2.445916412e+00 -2.445916412e+00 -1.125590565e+00 -1.125590565e+00 2.46 -2.614224748e+00 -2.614224748e+00 -1.889325595e+00 -1.889325595e+00 -2.445083777e+00 -2.445083777e+00 -1.432111300e+00 -1.432111300e+00 2.48 -2.711017198e+00 -2.711017198e+00 -2.096582216e+00 -2.096582216e+00 -2.436276579e+00 -2.436276579e+00 -1.711289230e+00 -1.711289230e+00 2.50 -2.794219737e+00 -2.794219737e+00 -2.280868086e+00 -2.280868086e+00 -2.419984664e+00 -2.419984664e+00 -1.960188818e+00 -1.960188818e+00 2.52 -2.864734729e+00 -2.864734729e+00 -2.443784640e+00 -2.443784640e+00 -2.396713018e+00 -2.396713018e+00 -2.181470505e+00 -2.181470505e+00 2.54 -2.923437643e+00 -2.923437643e+00 -2.586990074e+00 -2.586990074e+00 -2.366971422e+00 -2.366971422e+00 -2.376996849e+00 -2.376996849e+00 2.56 -2.971111760e+00 -2.971111760e+00 -2.712033429e+00 -2.712033429e+00 -2.331288859e+00 -2.331288859e+00 -2.548866445e+00 -2.548866445e+00 2.58 -3.008445086e+00 -3.008445086e+00 -2.820361239e+00 -2.820361239e+00 -2.290209787e+00 -2.290209787e+00 -2.699531140e+00 -2.699531140e+00 2.60 -3.036055532e+00 -3.036055532e+00 -2.913329235e+00 -2.913329235e+00 -2.244284829e+00 -2.244284829e+00 -2.829560574e+00 -2.829560574e+00 2.62 -3.054554762e+00 -3.054554762e+00 -2.992247822e+00 -2.992247822e+00 -2.194059602e+00 -2.194059602e+00 -2.940950490e+00 -2.940950490e+00 2.64 -3.064663712e+00 -3.064663712e+00 -3.058500369e+00 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