# 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 = HPd # 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 3.003831191e+03 3.003831191e+03 nan nan 0.84 nan nan nan nan 2.724737680e+03 2.724737680e+03 nan nan 0.86 nan nan nan nan 2.470141441e+03 2.470141441e+03 nan nan 0.88 nan nan nan nan 2.234642031e+03 2.234642031e+03 nan nan 0.90 nan nan nan nan 2.018350739e+03 2.018350739e+03 nan nan 0.92 3.353151340e+03 3.353151340e+03 nan nan 1.820834775e+03 1.820834775e+03 nan nan 0.94 3.084904094e+03 3.084904094e+03 nan nan 1.638459476e+03 1.638459476e+03 nan nan 0.96 2.831884685e+03 2.831884685e+03 nan nan 1.469025491e+03 1.469025491e+03 nan nan 0.98 2.596979214e+03 2.596979214e+03 nan nan 1.310787287e+03 1.310787287e+03 nan nan 1.00 2.382196149e+03 2.382196149e+03 nan nan 1.162490940e+03 1.162490940e+03 nan nan 1.02 2.183298289e+03 2.183298289e+03 nan nan 1.026098944e+03 1.026098944e+03 nan nan 1.04 1.998807850e+03 1.998807850e+03 2.886266946e+03 2.886266946e+03 8.981940926e+02 8.981940926e+02 3.063271211e+03 3.063271211e+03 1.06 1.828748537e+03 1.828748537e+03 2.665093864e+03 2.665093864e+03 7.783230474e+02 7.783230474e+02 2.827521301e+03 2.827521301e+03 1.08 1.671161270e+03 1.671161270e+03 2.462543226e+03 2.462543226e+03 6.676566821e+02 6.676566821e+02 2.610788919e+03 2.610788919e+03 1.10 1.523519861e+03 1.523519861e+03 2.272340986e+03 2.272340986e+03 5.637589486e+02 5.637589486e+02 2.409455816e+03 2.409455816e+03 1.12 1.382241751e+03 1.382241751e+03 2.094920028e+03 2.094920028e+03 4.658641541e+02 4.658641541e+02 2.222263907e+03 2.222263907e+03 1.14 1.247107488e+03 1.247107488e+03 1.930359874e+03 1.930359874e+03 3.746217240e+02 3.746217240e+02 2.046577327e+03 2.046577327e+03 1.16 1.121502895e+03 1.121502895e+03 1.772010169e+03 1.772010169e+03 2.874532097e+02 2.874532097e+02 1.881469998e+03 1.881469998e+03 1.18 1.004874018e+03 1.004874018e+03 1.619992351e+03 1.619992351e+03 2.042487095e+02 2.042487095e+02 1.728145298e+03 1.728145298e+03 1.20 8.945272281e+02 8.945272281e+02 1.479424834e+03 1.479424834e+03 1.274699762e+02 1.274699762e+02 1.585418876e+03 1.585418876e+03 1.22 7.907311811e+02 7.907311811e+02 1.351227517e+03 1.351227517e+03 5.783660615e+01 5.783660615e+01 1.451229957e+03 1.451229957e+03 1.24 6.924275818e+02 6.924275818e+02 1.230389332e+03 1.230389332e+03 2.344062741e+01 2.344062741e+01 1.324999883e+03 1.324999883e+03 1.26 5.973217212e+02 5.973217212e+02 1.113686417e+03 1.113686417e+03 1.809406720e+01 1.809406720e+01 1.207576660e+03 1.207576660e+03 1.28 5.075426529e+02 5.075426529e+02 1.004047864e+03 1.004047864e+03 1.549174770e+01 1.549174770e+01 1.097208327e+03 1.097208327e+03 1.30 4.248888423e+02 4.248888423e+02 9.031433417e+02 9.031433417e+02 1.324290403e+01 1.324290403e+01 9.926768836e+02 9.926768836e+02 1.32 3.478049012e+02 3.478049012e+02 8.086590079e+02 8.086590079e+02 1.125518876e+01 1.125518876e+01 8.944704161e+02 8.944704161e+02 1.34 2.749678319e+02 2.749678319e+02 7.190301322e+02 7.190301322e+02 9.486131960e+00 9.486131960e+00 8.030154440e+02 8.030154440e+02 1.36 2.059747086e+02 2.059747086e+02 6.327559089e+02 6.327559089e+02 7.896485362e+00 7.896485362e+00 7.159262531e+02 7.159262531e+02 1.38 1.405398353e+02 1.405398353e+02 5.505147306e+02 5.505147306e+02 6.478796770e+00 6.478796770e+00 6.314548923e+02 6.314548923e+02 1.40 7.871179768e+01 7.871179768e+01 4.735593743e+02 4.735593743e+02 5.228446957e+00 5.228446957e+00 5.506474616e+02 5.506474616e+02 1.42 2.987690393e+01 2.987690393e+01 4.016790186e+02 4.016790186e+02 4.128150342e+00 4.128150342e+00 4.747064256e+02 4.747064256e+02 1.44 1.918250500e+01 1.918250500e+01 3.337988623e+02 3.337988623e+02 3.152310943e+00 3.152310943e+00 4.041881440e+02 4.041881440e+02 1.46 1.637907655e+01 1.637907655e+01 2.697430997e+02 2.697430997e+02 2.287671568e+00 2.287671568e+00 3.380501919e+02 3.380501919e+02 1.48 1.438179847e+01 1.438179847e+01 2.090078048e+02 2.090078048e+02 1.519445907e+00 1.519445907e+00 2.757377621e+02 2.757377621e+02 1.50 1.257961493e+01 1.257961493e+01 1.495295126e+02 1.495295126e+02 8.289678025e-01 8.289678025e-01 2.169250642e+02 2.169250642e+02 1.52 1.093991445e+01 1.093991445e+01 9.145282333e+01 9.145282333e+01 2.086954688e-01 2.086954688e-01 1.611634110e+02 1.611634110e+02 1.54 9.437191017e+00 9.437191017e+00 3.887799858e+01 3.887799858e+01 -3.322985043e-01 -3.322985043e-01 1.077120034e+02 1.077120034e+02 1.56 8.047227745e+00 8.047227745e+00 2.163993208e+01 2.163993208e+01 -7.906151778e-01 -7.906151778e-01 5.677953674e+01 5.677953674e+01 1.58 6.788742712e+00 6.788742712e+00 1.785376985e+01 1.785376985e+01 -1.177051415e+00 -1.177051415e+00 2.654034401e+01 2.654034401e+01 1.60 5.667656626e+00 5.667656626e+00 1.598339109e+01 1.598339109e+01 -1.511266475e+00 -1.511266475e+00 1.991282016e+01 1.991282016e+01 1.62 4.672416471e+00 4.672416471e+00 1.436259233e+01 1.436259233e+01 -1.799153522e+00 -1.799153522e+00 1.766062865e+01 1.766062865e+01 1.64 3.769453540e+00 3.769453540e+00 1.284570165e+01 1.284570165e+01 -2.049315803e+00 -2.049315803e+00 1.601977313e+01 1.601977313e+01 1.66 2.949050408e+00 2.949050408e+00 1.143788509e+01 1.143788509e+01 -2.262972497e+00 -2.262972497e+00 1.447266930e+01 1.447266930e+01 1.68 2.208824600e+00 2.208824600e+00 1.013549688e+01 1.013549688e+01 -2.443270127e+00 -2.443270127e+00 1.301593321e+01 1.301593321e+01 1.70 1.527999132e+00 1.527999132e+00 8.916750026e+00 8.916750026e+00 -2.595789457e+00 -2.595789457e+00 1.166395541e+01 1.166395541e+01 1.72 8.979060171e-01 8.979060171e-01 7.763573606e+00 7.763573606e+00 -2.725335574e+00 -2.725335574e+00 1.041529400e+01 1.041529400e+01 1.74 3.276493479e-01 3.276493479e-01 6.695894783e+00 6.695894783e+00 -2.831097769e+00 -2.831097769e+00 9.263237686e+00 9.263237686e+00 1.76 -1.738732079e-01 -1.738732079e-01 5.728411549e+00 5.728411549e+00 -2.913033941e+00 -2.913033941e+00 8.194684020e+00 8.194684020e+00 1.78 -6.046393701e-01 -6.046393701e-01 4.864245847e+00 4.864245847e+00 -2.972863638e+00 -2.972863638e+00 7.207057791e+00 7.207057791e+00 1.80 -9.782279693e-01 -9.782279693e-01 4.083586749e+00 4.083586749e+00 -3.015432124e+00 -3.015432124e+00 6.294916351e+00 6.294916351e+00 1.82 -1.310483096e+00 -1.310483096e+00 3.361413377e+00 3.361413377e+00 -3.044350704e+00 -3.044350704e+00 5.449782500e+00 5.449782500e+00 1.84 -1.603910604e+00 -1.603910604e+00 2.694925753e+00 2.694925753e+00 -3.061177242e+00 -3.061177242e+00 4.665948076e+00 4.665948076e+00 1.86 -1.860740803e+00 -1.860740803e+00 2.083843454e+00 2.083843454e+00 -3.068097356e+00 -3.068097356e+00 3.938286551e+00 3.938286551e+00 1.88 -2.084620470e+00 -2.084620470e+00 1.526510915e+00 1.526510915e+00 -3.069569817e+00 -3.069569817e+00 3.254939792e+00 3.254939792e+00 1.90 -2.280969607e+00 -2.280969607e+00 1.013533071e+00 1.013533071e+00 -3.071498322e+00 -3.071498322e+00 2.617578056e+00 2.617578056e+00 1.92 -2.448767494e+00 -2.448767494e+00 5.458111908e-01 5.458111908e-01 -3.063568116e+00 -3.063568116e+00 2.030926984e+00 2.030926984e+00 1.94 -2.591353939e+00 -2.591353939e+00 1.180001346e-01 1.180001346e-01 -3.048091787e+00 -3.048091787e+00 1.497061465e+00 1.497061465e+00 1.96 -2.711083858e+00 -2.711083858e+00 -2.729678060e-01 -2.729678060e-01 -3.025729700e+00 -3.025729700e+00 1.009578093e+00 1.009578093e+00 1.98 -2.810211744e+00 -2.810211744e+00 -6.300820071e-01 -6.300820071e-01 -2.996790763e+00 -2.996790763e+00 5.613872987e-01 5.613872987e-01 2.00 -2.890883824e+00 -2.890883824e+00 -9.541978995e-01 -9.541978995e-01 -2.961233320e+00 -2.961233320e+00 1.488855127e-01 1.488855127e-01 2.02 -2.955126589e+00 -2.955126589e+00 -1.248337579e+00 -1.248337579e+00 -2.919298773e+00 -2.919298773e+00 -2.227474762e-01 -2.227474762e-01 2.04 -3.004823524e+00 -3.004823524e+00 -1.518524019e+00 -1.518524019e+00 -2.870553509e+00 -2.870553509e+00 -5.545615981e-01 -5.545615981e-01 2.06 -3.041673797e+00 -3.041673797e+00 -1.763757623e+00 -1.763757623e+00 -2.815230864e+00 -2.815230864e+00 -8.515026796e-01 -8.515026796e-01 2.08 -3.066607039e+00 -3.066607039e+00 -1.985315234e+00 -1.985315234e+00 -2.754217444e+00 -2.754217444e+00 -1.119885252e+00 -1.119885252e+00 2.10 -3.079181536e+00 -3.079181536e+00 -2.174363740e+00 -2.174363740e+00 -2.688908624e+00 -2.688908624e+00 -1.361133204e+00 -1.361133204e+00 2.12 -3.080370940e+00 -3.080370940e+00 -2.333125749e+00 -2.333125749e+00 -2.620884265e+00 -2.620884265e+00 -1.576667784e+00 -1.576667784e+00 2.14 -3.072784756e+00 -3.072784756e+00 -2.466511892e+00 -2.466511892e+00 -2.551036181e+00 -2.551036181e+00 -1.768553354e+00 -1.768553354e+00 2.16 -3.060151272e+00 -3.060151272e+00 -2.580827423e+00 -2.580827423e+00 -2.478700730e+00 -2.478700730e+00 -1.939970756e+00 -1.939970756e+00 2.18 -3.048801097e+00 -3.048801097e+00 -2.677708088e+00 -2.677708088e+00 -2.404202236e+00 -2.404202236e+00 -2.089559960e+00 -2.089559960e+00 2.20 -3.035936365e+00 -3.035936365e+00 -2.758557200e+00 -2.758557200e+00 -2.327711321e+00 -2.327711321e+00 -2.219518305e+00 -2.219518305e+00 2.22 -3.016512076e+00 -3.016512076e+00 -2.824590883e+00 -2.824590883e+00 -2.249024288e+00 -2.249024288e+00 -2.332590386e+00 -2.332590386e+00 2.24 -2.991369557e+00 -2.991369557e+00 -2.877131826e+00 -2.877131826e+00 -2.168821620e+00 -2.168821620e+00 -2.429954111e+00 -2.429954111e+00 2.26 -2.960723818e+00 -2.960723818e+00 -2.917518772e+00 -2.917518772e+00 -2.088064575e+00 -2.088064575e+00 -2.512447919e+00 -2.512447919e+00 2.28 -2.924565247e+00 -2.924565247e+00 -2.947161437e+00 -2.947161437e+00 -2.007958577e+00 -2.007958577e+00 -2.581310005e+00 -2.581310005e+00 2.30 -2.882327645e+00 -2.882327645e+00 -2.967757591e+00 -2.967757591e+00 -1.929983283e+00 -1.929983283e+00 -2.638700462e+00 -2.638700462e+00 2.32 -2.833957265e+00 -2.833957265e+00 -2.981387335e+00 -2.981387335e+00 -1.855456635e+00 -1.855456635e+00 -2.685090014e+00 -2.685090014e+00 2.34 -2.780142507e+00 -2.780142507e+00 -2.986600588e+00 -2.986600588e+00 -1.781170837e+00 -1.781170837e+00 -2.720385882e+00 -2.720385882e+00 2.36 -2.722275471e+00 -2.722275471e+00 -2.984345165e+00 -2.984345165e+00 -1.707430547e+00 -1.707430547e+00 -2.746861350e+00 -2.746861350e+00 2.38 -2.662122040e+00 -2.662122040e+00 -2.975248782e+00 -2.975248782e+00 -1.634480835e+00 -1.634480835e+00 -2.764886987e+00 -2.764886987e+00 2.40 -2.601174982e+00 -2.601174982e+00 -2.959860291e+00 -2.959860291e+00 -1.562547977e+00 -1.562547977e+00 -2.774671248e+00 -2.774671248e+00 2.42 -2.538498096e+00 -2.538498096e+00 -2.938663271e+00 -2.938663271e+00 -1.491840798e+00 -1.491840798e+00 -2.776504897e+00 -2.776504897e+00 2.44 -2.473909375e+00 -2.473909375e+00 -2.911859274e+00 -2.911859274e+00 -1.422435706e+00 -1.422435706e+00 -2.770802296e+00 -2.770802296e+00 2.46 -2.407712531e+00 -2.407712531e+00 -2.879004633e+00 -2.879004633e+00 -1.354088652e+00 -1.354088652e+00 -2.757918228e+00 -2.757918228e+00 2.48 -2.340200350e+00 -2.340200350e+00 -2.840808379e+00 -2.840808379e+00 -1.287128515e+00 -1.287128515e+00 -2.738617805e+00 -2.738617805e+00 2.50 -2.271645416e+00 -2.271645416e+00 -2.798117317e+00 -2.798117317e+00 -1.221945310e+00 -1.221945310e+00 -2.713680908e+00 -2.713680908e+00 2.52 -2.202294249e+00 -2.202294249e+00 -2.751707317e+00 -2.751707317e+00 -1.158882398e+00 -1.158882398e+00 -2.683693971e+00 -2.683693971e+00 2.54 -2.132149593e+00 -2.132149593e+00 -2.701984878e+00 -2.701984878e+00 -1.098203469e+00 -1.098203469e+00 -2.649100765e+00 -2.649100765e+00 2.56 -2.060978954e+00 -2.060978954e+00 -2.648940834e+00 -2.648940834e+00 -1.040072599e+00 -1.040072599e+00 -2.610262020e+00 -2.610262020e+00 2.58 -1.989230654e+00 -1.989230654e+00 -2.593147658e+00 -2.593147658e+00 -9.845485662e-01 -9.845485662e-01 -2.568385311e+00 -2.568385311e+00 2.60 -1.917503627e+00 -1.917503627e+00 -2.535014308e+00 -2.535014308e+00 -9.314938650e-01 -9.314938650e-01 -2.522502637e+00 -2.522502637e+00 2.62 -1.846523664e+00 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