# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Pd # implementation = 2022--Xu-Y--Ni-Pd--LAMMPS--ipr1 # composition = Pd # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 1.599505906e+03 nan 0.86 nan nan nan nan nan nan nan nan 1.472733023e+03 nan 0.88 nan nan nan nan nan nan nan nan 1.357777725e+03 nan 0.90 nan nan nan nan nan 1.068635469e+03 nan nan 1.253197533e+03 nan 0.92 nan nan nan nan nan 9.847912678e+02 nan nan 1.157849781e+03 nan 0.94 nan nan nan nan nan 9.080017830e+02 nan nan 1.070695924e+03 nan 0.96 nan nan nan nan nan 8.375435174e+02 nan nan 9.908320255e+02 nan 0.98 nan nan nan nan nan 7.729129160e+02 nan nan 9.174333282e+02 nan 1.00 nan nan nan nan nan 7.136173420e+02 nan nan 8.497650088e+02 nan 1.02 nan nan nan 1.696994620e+03 1.697363304e+03 6.591883216e+02 nan nan 7.872544459e+02 1.128251440e+03 1.04 nan 1.041366280e+03 nan 1.584402400e+03 1.584567961e+03 6.092539293e+02 1.064028966e+03 nan 7.294522612e+02 1.051116551e+03 1.06 nan 9.694751496e+02 nan 1.480325516e+03 1.480283496e+03 5.634858323e+02 9.921949295e+02 nan 6.759473779e+02 9.796024590e+02 1.08 nan 9.030991319e+02 nan 1.384030404e+03 1.383816144e+03 5.215721706e+02 9.257802294e+02 nan 6.263585952e+02 9.131665222e+02 1.10 nan 8.417819088e+02 nan 1.294862880e+03 1.294522741e+03 4.832671227e+02 8.641344741e+02 nan 5.803941273e+02 8.513816835e+02 1.12 nan 7.850801083e+02 nan 1.212255669e+03 1.211842049e+03 4.483149020e+02 8.067528188e+02 nan 5.378080193e+02 7.938685390e+02 1.14 nan 7.326055924e+02 nan 1.135713968e+03 1.135286558e+03 4.164109949e+02 7.532039186e+02 nan 4.983726259e+02 7.402881203e+02 1.16 1.065163432e+03 6.839958232e+02 9.570794613e+02 1.064751140e+03 1.064372155e+03 3.872843872e+02 7.031705845e+02 9.897027873e+02 4.618667915e+02 6.903144496e+02 1.18 9.991660831e+02 6.388867260e+02 8.976722067e+02 9.988778029e+02 9.986076138e+02 3.607059531e+02 6.563792740e+02 9.278406910e+02 4.280775082e+02 6.436780776e+02 1.20 9.377650821e+02 5.969386111e+02 8.424747413e+02 9.376459576e+02 9.375203700e+02 3.364465320e+02 6.125627683e+02 8.703455614e+02 3.968178834e+02 6.001794310e+02 1.22 8.806105344e+02 5.578608932e+02 7.910594323e+02 8.806543756e+02 8.806643194e+02 3.142740642e+02 5.715109942e+02 8.168793853e+02 3.679156123e+02 5.596250880e+02 1.24 8.274083156e+02 5.213801466e+02 7.430085543e+02 8.275582557e+02 8.276686202e+02 2.939568817e+02 5.330576465e+02 7.671169350e+02 3.412044728e+02 5.217913389e+02 1.26 7.778632501e+02 4.872219212e+02 6.980027936e+02 7.780558564e+02 7.782324210e+02 2.753187813e+02 4.970437405e+02 7.207366780e+02 3.165264892e+02 4.864963099e+02 1.28 7.316464377e+02 4.551544688e+02 6.557591601e+02 7.318452740e+02 7.320525632e+02 2.582051168e+02 4.633236291e+02 6.774239670e+02 2.937395914e+02 4.536096793e+02 1.30 6.884453522e+02 4.249964337e+02 6.160674528e+02 6.886295432e+02 6.888341675e+02 2.424747672e+02 4.317716336e+02 6.368761301e+02 2.727102023e+02 4.229770448e+02 1.32 6.479883560e+02 3.965972019e+02 5.787694611e+02 6.481370004e+02 6.483175095e+02 2.280117560e+02 4.022775602e+02 5.988109643e+02 2.533058624e+02 3.944174434e+02 1.34 6.100038451e+02 3.698237884e+02 5.436827110e+02 6.101189997e+02 6.102668352e+02 2.146998685e+02 3.747279652e+02 5.629819772e+02 2.354071734e+02 3.677760949e+02 1.36 5.742232897e+02 3.445610958e+02 5.106337458e+02 5.743310952e+02 5.744484409e+02 2.024138696e+02 3.489956957e+02 5.291872357e+02 2.189034745e+02 3.429221493e+02 1.38 5.404497015e+02 3.207189585e+02 4.794834683e+02 5.405599065e+02 5.406532805e+02 1.910392846e+02 3.249611455e+02 4.972873703e+02 2.036878383e+02 3.197429572e+02 1.40 5.085379529e+02 2.982270324e+02 4.500918299e+02 5.086425682e+02 5.087196169e+02 1.804792625e+02 3.025232419e+02 4.671527118e+02 1.896572804e+02 2.981488519e+02 1.42 4.783574154e+02 2.770339776e+02 4.223095080e+02 4.784494594e+02 4.785181236e+02 1.706379668e+02 2.815953034e+02 4.386612012e+02 1.767142033e+02 2.780511554e+02 1.44 4.498026380e+02 2.570821329e+02 3.960111468e+02 4.498772828e+02 4.499387140e+02 1.614164966e+02 2.620907139e+02 4.117138817e+02 1.647646772e+02 2.593536736e+02 1.46 4.227763099e+02 2.383070790e+02 3.711105583e+02 4.228316674e+02 4.228813137e+02 1.527383971e+02 2.439220712e+02 3.862302440e+02 1.537205820e+02 2.419602102e+02 1.48 3.971921524e+02 2.206597761e+02 3.475407707e+02 3.972284265e+02 3.972641523e+02 1.433834180e+02 2.270063648e+02 3.621350331e+02 1.435069988e+02 2.257859595e+02 1.50 3.729794276e+02 2.040963040e+02 3.252232069e+02 3.729953899e+02 3.730193454e+02 1.341924456e+02 2.112622236e+02 3.393543309e+02 1.336875056e+02 2.107589203e+02 1.52 3.500663289e+02 1.885657089e+02 3.040781697e+02 3.500646193e+02 3.500810120e+02 1.252988025e+02 1.966088214e+02 3.178146214e+02 1.234924207e+02 1.968119535e+02 1.54 3.283732399e+02 1.740245051e+02 2.840458115e+02 3.283660100e+02 3.283787813e+02 1.167236355e+02 1.829731734e+02 2.974445038e+02 1.137723784e+02 1.838748370e+02 1.56 3.078343232e+02 1.604437037e+02 2.650865197e+02 3.078332413e+02 3.078436929e+02 1.084844943e+02 1.702904247e+02 2.781835056e+02 1.045522686e+02 1.718766614e+02 1.58 2.883986410e+02 1.477932185e+02 2.471683061e+02 2.884045710e+02 2.884117461e+02 1.006011791e+02 1.584953553e+02 2.599782073e+02 9.584121563e+01 1.607443735e+02 1.60 2.700149856e+02 1.360298445e+02 2.302522285e+02 2.700213849e+02 2.700246858e+02 9.309031528e+01 1.475179328e+02 2.427759150e+02 8.764140554e+01 1.504047629e+02 1.62 2.526230696e+02 1.248395287e+02 2.142877521e+02 2.526282599e+02 2.526297037e+02 8.595481879e+01 1.372921243e+02 2.265249402e+02 7.995086757e+01 1.407827497e+02 1.64 2.361666881e+02 1.132276607e+02 1.992309715e+02 2.361746711e+02 2.361780557e+02 7.918926528e+01 1.274565776e+02 2.111782885e+02 7.276313073e+01 1.316143388e+02 1.66 2.205987088e+02 1.022158585e+02 1.850555313e+02 2.206124491e+02 2.206206697e+02 7.278975964e+01 1.171906448e+02 1.966937228e+02 6.606554208e+01 1.219074593e+02 1.68 2.058806164e+02 9.186432467e+01 1.717395158e+02 2.058976169e+02 2.059101353e+02 6.675221320e+01 1.073749727e+02 1.830343574e+02 5.983832190e+01 1.125698590e+02 1.70 1.919759279e+02 8.219923048e+01 1.592559001e+02 1.919921100e+02 1.920058707e+02 6.106992486e+01 9.805194784e+01 1.701663561e+02 5.406081808e+01 1.036359941e+02 1.72 1.788431934e+02 7.322895224e+01 1.475737259e+02 1.788587248e+02 1.788715425e+02 5.573476841e+01 8.925116179e+01 1.580535757e+02 4.871559610e+01 9.513047140e+01 1.74 1.664446431e+02 6.495560864e+01 1.366567739e+02 1.664632495e+02 1.664748116e+02 5.073673508e+01 8.098891433e+01 1.466638412e+02 4.378482120e+01 8.706950161e+01 1.76 1.547545996e+02 5.737455076e+01 1.264660690e+02 1.547775871e+02 1.547877606e+02 4.606290398e+01 7.326861682e+01 1.359715617e+02 3.924687640e+01 7.945806554e+01 1.78 1.437567458e+02 5.046921908e+01 1.157041613e+02 1.437792290e+02 1.437870118e+02 4.169983715e+01 6.608170880e+01 1.258256979e+02 3.507735522e+01 7.228935036e+01 1.80 1.334338336e+02 4.420947494e+01 1.053845876e+02 1.334467216e+02 1.334510496e+02 3.763443158e+01 5.941171690e+01 1.151143872e+02 3.125217213e+01 6.555242072e+01 1.82 1.233412482e+02 3.855472880e+01 9.560738974e+01 1.233388325e+02 1.233399861e+02 3.385189763e+01 5.323880891e+01 1.048539121e+02 2.774951926e+01 5.923999282e+01 1.84 1.129230969e+02 3.346082381e+01 8.640429046e+01 1.129035045e+02 1.129013036e+02 3.033648440e+01 4.754134610e+01 9.509352504e+01 2.454879357e+01 5.334533038e+01 1.86 1.029407284e+02 2.888723697e+01 7.779362127e+01 1.029118896e+02 1.029073760e+02 2.707539711e+01 4.229499636e+01 8.586592830e+01 2.162784233e+01 4.785704261e+01 1.88 9.343782443e+01 2.479757742e+01 6.978488978e+01 9.341059619e+01 9.340505195e+01 2.405974751e+01 3.747273493e+01 7.719345139e+01 1.896330737e+01 4.276067648e+01 1.90 8.445154857e+01 2.115467339e+01 6.237593145e+01 8.443234571e+01 8.442683926e+01 2.128110996e+01 3.304918445e+01 6.908943503e+01 1.653338591e+01 3.804299901e+01 1.92 7.600633531e+01 1.791779337e+01 5.554937485e+01 7.599656825e+01 7.599209175e+01 1.872805536e+01 2.900056476e+01 6.155749031e+01 1.431890920e+01 3.369022773e+01 1.94 6.811092382e+01 1.504890753e+01 4.927608767e+01 6.811013381e+01 6.810747397e+01 1.638628421e+01 2.530181780e+01 5.459145653e+01 1.230389413e+01 2.968651024e+01 1.96 6.076541154e+01 1.251410512e+01 4.352365507e+01 6.077146010e+01 6.077042976e+01 1.424075404e+01 2.193015045e+01 4.817799987e+01 1.047280316e+01 2.601556230e+01 1.98 5.396476613e+01 1.027979443e+01 3.826383884e+01 5.397381430e+01 5.397327467e+01 1.227907549e+01 1.886720049e+01 4.229880870e+01 8.811926099e+00 2.266070802e+01 2.00 4.769694277e+01 8.314321456e+00 3.347213486e+01 4.770582269e+01 4.770473367e+01 1.049210166e+01 1.609695341e+01 3.693235626e+01 7.310621688e+00 1.960334837e+01 2.02 4.194357045e+01 6.589878541e+00 2.912158469e+01 4.195217832e+01 4.195051832e+01 8.871249969e+00 1.360272414e+01 3.205636085e+01 5.959724576e+00 1.682399149e+01 2.04 3.668471216e+01 5.082565008e+00 2.518036667e+01 3.669460749e+01 3.669314535e+01 7.406137480e+00 1.136628938e+01 2.764822359e+01 4.749162494e+00 1.430557316e+01 2.06 3.190058862e+01 3.770221168e+00 2.161897951e+01 3.191219955e+01 3.191194879e+01 6.085773972e+00 9.368938934e+00 2.368346914e+01 3.667444996e+00 1.203387853e+01 2.08 2.756947256e+01 2.630685743e+00 1.841228884e+01 2.758156717e+01 2.758367170e+01 4.902048943e+00 7.592015127e+00 2.013496145e+01 2.703381630e+00 9.994745914e+00 2.10 2.366574249e+01 1.641817193e+00 1.553710624e+01 2.367717304e+01 2.368274435e+01 3.845598388e+00 6.017760973e+00 1.697338387e+01 1.847475535e+00 8.171634832e+00 2.12 2.016175815e+01 7.847240485e-01 1.297129207e+01 2.017246170e+01 2.018191835e+01 2.905299917e+00 4.629590315e+00 1.416928811e+01 1.092886231e+00 6.547187122e+00 2.14 1.703164834e+01 4.441154399e-02 1.069303568e+01 1.704127206e+01 1.705349531e+01 2.072353396e+00 3.411306342e+00 1.169480364e+01 4.309596672e-01 5.106711304e+00 2.16 1.425161663e+01 -5.937966336e-01 8.680912452e+00 1.425820550e+01 1.427066186e+01 1.339969873e+00 2.346726852e+00 9.523350979e+00 -1.480589982e-01 3.838219608e+00 2.18 1.179762031e+01 -1.143529859e+00 6.913330047e+00 1.179818240e+01 1.180816431e+01 7.013483574e-01 1.420507244e+00 7.628260061e+00 -6.514510639e-01 2.730012175e+00 2.20 9.642652900e+00 -1.616182596e+00 5.367483176e+00 9.635612216e+00 9.641575220e+00 1.491014643e-01 6.187756433e-01 5.981678929e+00 -1.084883077e+00 1.768010691e+00 2.22 7.756954966e+00 -2.020715118e+00 4.019711610e+00 7.743968345e+00 7.746046015e+00 -3.249680075e-01 -7.133113738e-02 4.555078399e+00 -1.454238932e+00 9.358802014e-01 2.24 6.111763634e+00 -2.364171159e+00 2.847908926e+00 6.096893567e+00 6.096229476e+00 -7.290804333e-01 -6.614519709e-01 3.321233847e+00 -1.765202376e+00 2.183201346e-01 2.26 4.681714526e+00 -2.652538097e+00 1.833451687e+00 4.669211558e+00 4.666952868e+00 -1.070453431e+00 -1.162865564e+00 2.254922132e+00 -2.023245679e+00 -3.969928840e-01 2.28 3.444319850e+00 -2.890404508e+00 9.605756419e-01 3.436758663e+00 3.433582458e+00 -1.355322406e+00 -1.586505916e+00 1.332728347e+00 -2.234189433e+00 -9.199391400e-01 2.30 2.377951350e+00 -3.083642670e+00 2.142252273e-01 2.375381652e+00 2.371436310e+00 -1.589891227e+00 -1.941947870e+00 5.357839936e-01 -2.404387515e+00 -1.359027441e+00 2.32 1.459857366e+00 -3.240143108e+00 -4.222698467e-01 1.460573285e+00 1.455806810e+00 -1.781638995e+00 -2.239539936e+00 -1.513699033e-01 -2.540308743e+00 -1.725251802e+00 2.34 6.661444129e-01 -3.367342138e+00 -9.675642153e-01 6.682484171e-01 6.627750195e-01 -1.939794849e+00 -2.491084884e+00 -7.434883081e-01 -2.648085539e+00 -2.032952207e+00 2.36 -2.464255970e-02 -3.470268983e+00 -1.439124242e+00 -2.225927017e-02 -2.808420880e-02 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