# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Zhou-X-W-Zimmerman-J-A-Wong-B-M-Hoyt-J-J--Pd-H # implementation = 2008--Zhou-X-W--Pd-H--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 2.557975384e+02 2.557975384e+02 nan nan 0.76 nan nan nan nan 2.318482093e+02 2.318482093e+02 nan nan 0.78 nan nan nan nan 2.103958767e+02 2.103958767e+02 nan nan 0.80 nan nan nan nan 1.911711986e+02 1.911711986e+02 nan nan 0.82 nan nan nan nan 1.740131908e+02 1.740131908e+02 nan nan 0.84 nan nan nan nan 1.585730350e+02 1.585730350e+02 nan nan 0.86 2.418697704e+02 2.418697704e+02 nan nan 1.446160265e+02 1.446160265e+02 nan nan 0.88 2.218474507e+02 2.218474507e+02 nan nan 1.319257133e+02 1.319257133e+02 nan nan 0.90 2.036889139e+02 2.036889139e+02 nan nan 1.204094319e+02 1.204094319e+02 nan nan 0.92 1.873007788e+02 1.873007788e+02 nan nan 1.099319178e+02 1.099319178e+02 nan nan 0.94 1.725120586e+02 1.725120586e+02 nan nan 1.003796754e+02 1.003796754e+02 nan nan 0.96 1.588533490e+02 1.588533490e+02 2.196551836e+02 2.196551836e+02 9.161466137e+01 9.161466137e+01 2.344303033e+02 2.344303033e+02 0.98 1.463255166e+02 1.463255166e+02 2.029481759e+02 2.029481759e+02 8.355218742e+01 8.355218742e+01 2.166579554e+02 2.166579554e+02 1.00 1.349665308e+02 1.349665308e+02 1.875898868e+02 1.875898868e+02 7.609278370e+01 7.609278370e+01 2.003988943e+02 2.003988943e+02 1.02 1.245799542e+02 1.245799542e+02 1.736879313e+02 1.736879313e+02 6.930087018e+01 6.930087018e+01 1.854954641e+02 1.854954641e+02 1.04 1.150568864e+02 1.150568864e+02 1.608749850e+02 1.608749850e+02 6.300754963e+01 6.300754963e+01 1.717660922e+02 1.717660922e+02 1.06 1.063052338e+02 1.063052338e+02 1.491213065e+02 1.491213065e+02 5.718933238e+01 5.718933238e+01 1.591743316e+02 1.591743316e+02 1.08 9.827879901e+01 9.827879901e+01 1.384228185e+02 1.384228185e+02 5.186736091e+01 5.186736091e+01 1.476816788e+02 1.476816788e+02 1.10 9.084217631e+01 9.084217631e+01 1.284921166e+02 1.284921166e+02 4.690643038e+01 4.690643038e+01 1.371127998e+02 1.371127998e+02 1.12 8.386220357e+01 8.386220357e+01 1.193068924e+02 1.193068924e+02 4.229010389e+01 4.229010389e+01 1.273771760e+02 1.273771760e+02 1.14 7.729419725e+01 7.729419725e+01 1.108415100e+02 1.108415100e+02 3.803070807e+01 3.803070807e+01 1.183492708e+02 1.183492708e+02 1.16 7.124875296e+01 7.124875296e+01 1.028736709e+02 1.028736709e+02 3.402725117e+01 3.402725117e+01 1.099441001e+02 1.099441001e+02 1.18 6.568626705e+01 6.568626705e+01 9.537171012e+01 9.537171012e+01 3.026487191e+01 3.026487191e+01 1.021949817e+02 1.021949817e+02 1.20 6.047403873e+01 6.047403873e+01 8.848555171e+01 8.848555171e+01 2.681869293e+01 2.681869293e+01 9.503795080e+01 9.503795080e+01 1.22 5.562478717e+01 5.562478717e+01 8.221975708e+01 8.221975708e+01 2.369986837e+01 2.369986837e+01 8.838103363e+01 8.838103363e+01 1.24 5.108978925e+01 5.108978925e+01 7.635798435e+01 7.635798435e+01 2.080443265e+01 2.080443265e+01 8.217768851e+01 8.217768851e+01 1.26 4.675829322e+01 4.675829322e+01 7.080111049e+01 7.080111049e+01 1.807132189e+01 1.807132189e+01 7.644095020e+01 7.644095020e+01 1.28 4.270265104e+01 4.270265104e+01 6.563113580e+01 6.563113580e+01 1.553446441e+01 1.553446441e+01 7.110676914e+01 7.110676914e+01 1.30 3.898731537e+01 3.898731537e+01 6.088746298e+01 6.088746298e+01 1.325037363e+01 1.325037363e+01 6.611389305e+01 6.611389305e+01 1.32 3.554510244e+01 3.554510244e+01 5.648544102e+01 5.648544102e+01 1.125703299e+01 1.125703299e+01 6.146736246e+01 6.146736246e+01 1.34 3.231761258e+01 3.231761258e+01 5.235447407e+01 5.235447407e+01 9.488465529e+00 9.488465529e+00 5.716057862e+01 5.716057862e+01 1.36 2.928628796e+01 2.928628796e+01 4.843603465e+01 4.843603465e+01 7.899202051e+00 7.899202051e+00 5.310560622e+01 5.310560622e+01 1.38 2.643614562e+01 2.643614562e+01 4.474385572e+01 4.474385572e+01 6.481803271e+00 6.481803271e+00 4.924206889e+01 4.924206889e+01 1.40 2.376390965e+01 2.376390965e+01 4.130324379e+01 4.130324379e+01 5.231579044e+00 5.231579044e+00 4.559397346e+01 4.559397346e+01 1.42 2.124918436e+01 2.124918436e+01 3.810798522e+01 3.810798522e+01 4.131252060e+00 4.131252060e+00 4.219388284e+01 4.219388284e+01 1.44 1.885900815e+01 1.885900815e+01 3.510934838e+01 3.510934838e+01 3.155426863e+00 3.155426863e+00 3.904832829e+01 3.904832829e+01 1.46 1.661754087e+01 1.661754087e+01 3.228865215e+01 3.228865215e+01 2.290829613e+00 2.290829613e+00 3.611651984e+01 3.611651984e+01 1.48 1.454124385e+01 1.454124385e+01 2.962683160e+01 2.962683160e+01 1.522581916e+00 1.522581916e+00 3.336861193e+01 3.336861193e+01 1.50 1.264815020e+01 1.264815020e+01 2.706113461e+01 2.706113461e+01 8.320859253e-01 8.320859253e-01 3.077754609e+01 3.077754609e+01 1.52 1.095821970e+01 1.095821970e+01 2.458773224e+01 2.458773224e+01 2.117507957e-01 2.117507957e-01 2.833303530e+01 2.833303530e+01 1.54 9.437938944e+00 9.437938944e+00 2.226811586e+01 2.226811586e+01 -3.293322947e-01 -3.293322947e-01 2.601445017e+01 2.601445017e+01 1.56 8.048210307e+00 8.048210307e+00 2.013416449e+01 2.013416449e+01 -7.877883406e-01 -7.877883406e-01 2.381861168e+01 2.381861168e+01 1.58 6.790261450e+00 6.790261450e+00 1.817557645e+01 1.817557645e+01 -1.174436886e+00 -1.174436886e+00 2.174713754e+01 2.174713754e+01 1.60 5.669607093e+00 5.669607093e+00 1.632466844e+01 1.632466844e+01 -1.508849765e+00 -1.508849765e+00 1.980665655e+01 1.980665655e+01 1.62 4.674613776e+00 4.674613776e+00 1.457267426e+01 1.457267426e+01 -1.796893358e+00 -1.796893358e+00 1.798368102e+01 1.798368102e+01 1.64 3.771795949e+00 3.771795949e+00 1.294835108e+01 1.294835108e+01 -2.047196123e+00 -2.047196123e+00 1.625137605e+01 1.625137605e+01 1.66 2.951557692e+00 2.951557692e+00 1.147521501e+01 1.147521501e+01 -2.261015521e+00 -2.261015521e+00 1.459210198e+01 1.459210198e+01 1.68 2.211512843e+00 2.211512843e+00 1.014134586e+01 1.014134586e+01 -2.441473368e+00 -2.441473368e+00 1.306083692e+01 1.306083692e+01 1.70 1.530813844e+00 1.530813844e+00 8.917347569e+00 8.917347569e+00 -2.594159828e+00 -2.594159828e+00 1.167218980e+01 1.167218980e+01 1.72 9.008113053e-01 9.008113053e-01 7.764819485e+00 7.764819485e+00 -2.723875967e+00 -2.723875967e+00 1.041624659e+01 1.041624659e+01 1.74 3.306066753e-01 3.306066753e-01 6.697692226e+00 6.697692226e+00 -2.829811349e+00 -2.829811349e+00 9.264839521e+00 9.264839521e+00 1.76 -1.709022509e-01 -1.709022509e-01 5.730664854e+00 5.730664854e+00 -2.911923554e+00 -2.911923554e+00 8.196808851e+00 8.196808851e+00 1.78 -6.016923301e-01 -6.016923301e-01 4.866862690e+00 4.866862690e+00 -2.971931621e+00 -2.971931621e+00 7.209612169e+00 7.209612169e+00 1.80 -9.753488945e-01 -9.753488945e-01 4.086461744e+00 4.086461744e+00 -3.014721267e+00 -3.014721267e+00 6.297850846e+00 6.297850846e+00 1.82 -1.307738560e+00 -1.307738560e+00 3.364405038e+00 3.364405038e+00 -3.043962977e+00 -3.043962977e+00 5.453047585e+00 5.453047585e+00 1.84 -1.601310478e+00 -1.601310478e+00 2.698000166e+00 2.698000166e+00 -3.061096526e+00 -3.061096526e+00 4.669498339e+00 4.669498339e+00 1.86 -1.858261310e+00 -1.858261310e+00 2.087028036e+00 2.087028036e+00 -3.068237794e+00 -3.068237794e+00 3.942028849e+00 3.942028849e+00 1.88 -2.082249020e+00 -2.082249020e+00 1.529807531e+00 1.529807531e+00 -3.069867934e+00 -3.069867934e+00 3.258826177e+00 3.258826177e+00 1.90 -2.278715310e+00 -2.278715310e+00 1.016901305e+00 1.016901305e+00 -3.071938488e+00 -3.071938488e+00 2.621508042e+00 2.621508042e+00 1.92 -2.446640536e+00 -2.446640536e+00 5.492158350e-01 5.492158350e-01 -3.064146724e+00 -3.064146724e+00 2.034819204e+00 2.034819204e+00 1.94 -2.589363868e+00 -2.589363868e+00 1.214073474e-01 1.214073474e-01 -3.048806534e+00 -3.048806534e+00 1.500905468e+00 1.500905468e+00 1.96 -2.709238698e+00 -2.709238698e+00 -2.695915092e-01 -2.695915092e-01 -3.026577938e+00 -3.026577938e+00 1.013386839e+00 1.013386839e+00 1.98 -2.808518024e+00 -2.808518024e+00 -6.268440056e-01 -6.268440056e-01 -2.997769502e+00 -2.997769502e+00 5.651595929e-01 5.651595929e-01 2.00 -2.889346745e+00 -2.889346745e+00 -9.511735835e-01 -9.511735835e-01 -2.962339147e+00 -2.962339147e+00 1.525968494e-01 1.525968494e-01 2.02 -2.953750100e+00 -2.953750100e+00 -1.245505168e+00 -1.245505168e+00 -2.920528415e+00 -2.920528415e+00 -2.191187998e-01 -2.191187998e-01 2.04 -3.003610442e+00 -3.003610442e+00 -1.515833711e+00 -1.515833711e+00 -2.871903080e+00 -2.871903080e+00 -5.510364712e-01 -5.510364712e-01 2.06 -3.040627070e+00 -3.040627070e+00 -1.761182849e+00 -1.761182849e+00 -2.816696458e+00 -2.816696458e+00 -8.481231038e-01 -8.481231038e-01 2.08 -3.065778940e+00 -3.065778940e+00 -1.982863038e+00 -1.982863038e+00 -2.755795019e+00 -2.755795019e+00 -1.116679922e+00 -1.116679922e+00 2.10 -3.078647117e+00 -3.078647117e+00 -2.172043720e+00 -2.172043720e+00 -2.690594027e+00 -2.690594027e+00 -1.358103060e+00 -1.358103060e+00 2.12 -3.080126108e+00 -3.080126108e+00 -2.330947302e+00 -2.330947302e+00 -2.622673267e+00 -2.622673267e+00 -1.573800190e+00 -1.573800190e+00 2.14 -3.072767775e+00 -3.072767775e+00 -2.464482923e+00 -2.464482923e+00 -2.552924441e+00 -2.552924441e+00 -1.765840368e+00 -1.765840368e+00 2.16 -3.060301364e+00 -3.060301364e+00 -2.578950964e+00 -2.578950964e+00 -2.480683961e+00 -2.480683961e+00 -1.937416919e+00 -1.937416919e+00 2.18 -3.049092388e+00 -3.049092388e+00 -2.675987539e+00 -2.675987539e+00 -2.406275912e+00 -2.406275912e+00 -2.087166043e+00 -2.087166043e+00 2.20 -3.036360198e+00 -3.036360198e+00 -2.757001334e+00 -2.757001334e+00 -2.329878181e+00 -2.329878181e+00 -2.217312472e+00 -2.217312472e+00 2.22 -3.017066593e+00 -3.017066593e+00 -2.823221666e+00 -2.823221666e+00 -2.251300860e+00 -2.251300860e+00 -2.330594151e+00 -2.330594151e+00 2.24 -2.992051904e+00 -2.992051904e+00 -2.875954990e+00 -2.875954990e+00 -2.171208954e+00 -2.171208954e+00 -2.428163634e+00 -2.428163634e+00 2.26 -2.961530226e+00 -2.961530226e+00 -2.916524101e+00 -2.916524101e+00 -2.090548337e+00 -2.090548337e+00 -2.510845113e+00 -2.510845113e+00 2.28 -2.925493462e+00 -2.925493462e+00 -2.946333325e+00 -2.946333325e+00 -2.010519713e+00 -2.010519713e+00 -2.579877527e+00 -2.579877527e+00 2.30 -2.883373433e+00 -2.883373433e+00 -2.967084878e+00 -2.967084878e+00 -1.932607900e+00 -1.932607900e+00 -2.637429983e+00 -2.637429983e+00 2.32 -2.835116849e+00 -2.835116849e+00 -2.980866401e+00 -2.980866401e+00 -1.858139219e+00 -1.858139219e+00 -2.683977761e+00 -2.683977761e+00 2.34 -2.781412004e+00 -2.781412004e+00 -2.986226739e+00 -2.986226739e+00 -1.783906311e+00 -1.783906311e+00 -2.719433478e+00 -2.719433478e+00 2.36 -2.723650923e+00 -2.723650923e+00 -2.984116617e+00 -2.984116617e+00 -1.710216687e+00 -1.710216687e+00 -2.746064172e+00 -2.746064172e+00 2.38 -2.663599464e+00 -2.663599464e+00 -2.975162554e+00 -2.975162554e+00 -1.637314565e+00 -1.637314565e+00 -2.764242276e+00 -2.764242276e+00 2.40 -2.602750396e+00 -2.602750396e+00 -2.959913149e+00 -2.959913149e+00 -1.565426324e+00 -1.565426324e+00 -2.774176012e+00 -2.774176012e+00 2.42 -2.540167563e+00 -2.540167563e+00 -2.938851673e+00 -2.938851673e+00 -1.494760825e+00 -1.494760825e+00 -2.776155902e+00 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-2.610933638e+00 2.58 -1.991580260e+00 -1.991580260e+00 -2.594361797e+00 -2.594361797e+00 -9.877124512e-01 -9.877124512e-01 -2.569199271e+00 -2.569199271e+00 2.60 -1.919939458e+00 -1.919939458e+00 -2.536361123e+00 -2.536361123e+00 -9.346790592e-01 -9.346790592e-01 -2.523465188e+00 -2.523465188e+00 2.62 -1.849031610e+00 -1.849031610e+00 -2.476290218e+00 -2.476290218e+00 -8.838105775e-01 -8.838105775e-01 -2.474678980e+00 -2.474678980e+00 2.64 -1.779720271e+00 -1.779720271e+00 -2.415147834e+00 -2.415147834e+00 -8.350202775e-01 -8.350202775e-01 -2.423473890e+00 -2.423473890e+00 2.66 -1.713013127e+00 -1.713013127e+00 -2.352175623e+00 -2.352175623e+00 -7.866415157e-01 -7.866415157e-01 -2.371065915e+00 -2.371065915e+00 2.68 -1.649457873e+00 -1.649457873e+00 -2.287084138e+00 -2.287084138e+00 -7.383551971e-01 -7.383551971e-01 -2.318777381e+00 -2.318777381e+00 2.70 -1.586200981e+00 -1.586200981e+00 -2.217287205e+00 -2.217287205e+00 -6.912239810e-01 -6.912239810e-01 -2.263809006e+00 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