# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Mo # implementation = 2018--Jeong-G-U--Pd-Mo--LAMMPS--ipr1 # composition = MoPd # 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 7.006401869e+02 7.006401869e+02 nan nan 0.74 nan nan nan nan 6.591712795e+02 6.591712795e+02 nan nan 0.76 nan nan nan nan 6.199360832e+02 6.199360832e+02 nan nan 0.78 nan nan nan nan 5.828258729e+02 5.828258729e+02 nan nan 0.80 nan nan nan nan 5.477364669e+02 5.477364669e+02 nan nan 0.82 nan nan nan nan 5.145680931e+02 5.145680931e+02 nan nan 0.84 7.697895932e+02 7.697895932e+02 nan nan 4.832252554e+02 4.832252554e+02 nan nan 0.86 7.235599594e+02 7.235599594e+02 nan nan 4.536165981e+02 4.536165981e+02 nan nan 0.88 6.798778327e+02 6.798778327e+02 nan nan 4.256547710e+02 4.256547710e+02 nan nan 0.90 6.386145748e+02 6.386145748e+02 nan nan 3.992562954e+02 3.992562954e+02 nan nan 0.92 5.996473091e+02 5.996473091e+02 1.316402542e+03 1.316402542e+03 3.743414302e+02 3.743414302e+02 nan nan 0.94 5.628587161e+02 5.628587161e+02 1.231561943e+03 1.231561943e+03 3.508340404e+02 3.508340404e+02 1.258870518e+03 1.258870518e+03 0.96 5.281368304e+02 5.281368304e+02 1.151951870e+03 1.151951870e+03 3.286614663e+02 3.286614663e+02 1.180837849e+03 1.180837849e+03 0.98 4.953748420e+02 4.953748420e+02 1.077259110e+03 1.077259110e+03 3.077543952e+02 3.077543952e+02 1.107374453e+03 1.107374453e+03 1.00 4.644709008e+02 4.644709008e+02 1.007188790e+03 1.007188790e+03 2.880467359e+02 2.880467359e+02 1.038224869e+03 1.038224869e+03 1.02 4.353279254e+02 4.353279254e+02 9.414633257e+02 9.414633257e+02 2.694754944e+02 2.694754944e+02 9.731472705e+02 9.731472705e+02 1.04 4.078534161e+02 4.078534161e+02 8.798214248e+02 8.798214248e+02 2.519806537e+02 2.519806537e+02 9.119127736e+02 9.119127736e+02 1.06 3.819592723e+02 3.819592723e+02 8.220171513e+02 8.220171513e+02 2.355050550e+02 2.355050550e+02 8.543047817e+02 8.543047817e+02 1.08 3.575616142e+02 3.575616142e+02 7.678190383e+02 7.678190383e+02 2.199942831e+02 2.199942831e+02 8.001183601e+02 8.001183601e+02 1.10 3.345806105e+02 3.345806105e+02 7.170092543e+02 7.170092543e+02 2.053965539e+02 2.053965539e+02 7.491596403e+02 7.491596403e+02 1.12 3.129403090e+02 3.129403090e+02 6.693828147e+02 6.693828147e+02 1.916626053e+02 1.916626053e+02 7.012452529e+02 7.012452529e+02 1.14 2.925684742e+02 2.925684742e+02 6.247468396e+02 6.247468396e+02 1.787455915e+02 1.787455915e+02 6.562017868e+02 6.562017868e+02 1.16 2.733964285e+02 2.733964285e+02 5.829198526e+02 5.829198526e+02 1.666009801e+02 1.666009801e+02 6.138652758e+02 6.138652758e+02 1.18 2.553588986e+02 2.553588986e+02 5.437311206e+02 5.437311206e+02 1.551864525e+02 1.551864525e+02 5.740807087e+02 5.740807087e+02 1.20 2.383938676e+02 2.383938676e+02 5.070200302e+02 5.070200302e+02 1.444618075e+02 1.444618075e+02 5.367015642e+02 5.367015642e+02 1.22 2.224424313e+02 2.224424313e+02 4.726354999e+02 4.726354999e+02 1.343888682e+02 1.343888682e+02 5.015893678e+02 5.015893678e+02 1.24 2.074486595e+02 2.074486595e+02 4.404354265e+02 4.404354265e+02 1.249313923e+02 1.249313923e+02 4.686132710e+02 4.686132710e+02 1.26 1.933594628e+02 1.933594628e+02 4.102861622e+02 4.102861622e+02 1.160549843e+02 1.160549843e+02 4.376496507e+02 4.376496507e+02 1.28 1.801244635e+02 1.801244635e+02 3.820620221e+02 3.820620221e+02 1.077270130e+02 1.077270130e+02 4.085817290e+02 4.085817290e+02 1.30 1.676958715e+02 1.676958715e+02 3.556448196e+02 3.556448196e+02 9.991652981e+01 9.991652981e+01 3.812992111e+02 3.812992111e+02 1.32 1.560283652e+02 1.560283652e+02 3.309234288e+02 3.309234288e+02 9.259419140e+01 9.259419140e+01 3.556979423e+02 3.556979423e+02 1.34 1.450789761e+02 1.450789761e+02 3.077933715e+02 3.077933715e+02 8.573218505e+01 8.573218505e+01 3.316795811e+02 3.316795811e+02 1.36 1.348069790e+02 1.348069790e+02 2.861564284e+02 2.861564284e+02 7.930415670e+01 7.930415670e+01 3.091512895e+02 3.091512895e+02 1.38 1.251737856e+02 1.251737856e+02 2.659202720e+02 2.659202720e+02 7.328514190e+01 7.328514190e+01 2.880254388e+02 2.880254388e+02 1.40 1.161428427e+02 1.161428427e+02 2.469981214e+02 2.469981214e+02 6.765149958e+01 6.765149958e+01 2.682193300e+02 2.682193300e+02 1.42 1.076795347e+02 1.076795347e+02 2.293084162e+02 2.293084162e+02 6.238084846e+01 6.238084846e+01 2.496549286e+02 2.496549286e+02 1.44 9.975108990e+01 9.975108990e+01 2.127745096e+02 2.127745096e+02 5.745200607e+01 5.745200607e+01 2.322586132e+02 2.322586132e+02 1.46 9.232649097e+01 9.232649097e+01 1.973243794e+02 1.973243794e+02 5.284493033e+01 5.284493033e+01 2.159609362e+02 2.159609362e+02 1.48 8.537638876e+01 8.537638876e+01 1.828903550e+02 1.828903550e+02 4.854066358e+01 4.854066358e+01 2.006963981e+02 2.006963981e+02 1.50 7.887302026e+01 7.887302026e+01 1.694088608e+02 1.694088608e+02 4.452127903e+01 4.452127903e+01 1.864032321e+02 1.864032321e+02 1.52 7.279012985e+01 7.279012985e+01 1.568201743e+02 1.568201743e+02 4.076982946e+01 4.076982946e+01 1.730232007e+02 1.730232007e+02 1.54 6.710289411e+01 6.710289411e+01 1.450681981e+02 1.450681981e+02 3.727029825e+01 3.727029825e+01 1.605014025e+02 1.605014025e+02 1.56 6.178784988e+01 6.178784988e+01 1.341002451e+02 1.341002451e+02 3.400755249e+01 3.400755249e+01 1.487860893e+02 1.487860893e+02 1.58 5.682282558e+01 5.682282558e+01 1.238668361e+02 1.238668361e+02 3.096729824e+01 3.096729824e+01 1.378284925e+02 1.378284925e+02 1.60 5.218687559e+01 5.218687559e+01 1.143215099e+02 1.143215099e+02 2.813603777e+01 2.813603777e+01 1.275826588e+02 1.275826588e+02 1.62 4.786021766e+01 4.786021766e+01 1.054206428e+02 1.054206428e+02 2.550102874e+01 2.550102874e+01 1.180052945e+02 1.180052945e+02 1.64 4.382417311e+01 4.382417311e+01 9.712328083e+01 9.712328083e+01 2.305024531e+01 2.305024531e+01 1.090556181e+02 1.090556181e+02 1.66 4.006110992e+01 4.006110992e+01 8.939097964e+01 8.939097964e+01 2.077234097e+01 2.077234097e+01 1.006952206e+02 1.006952206e+02 1.68 3.655438831e+01 3.655438831e+01 8.218765517e+01 8.218765517e+01 1.865661315e+01 1.865661315e+01 9.288793289e+01 9.288793289e+01 1.70 3.328830907e+01 3.328830907e+01 7.547944242e+01 7.547944242e+01 1.669296948e+01 1.669296948e+01 8.559970123e+01 8.559970123e+01 1.72 3.024806413e+01 3.024806413e+01 6.923456261e+01 6.923456261e+01 1.487189567e+01 1.487189567e+01 7.879846816e+01 7.879846816e+01 1.74 2.741968968e+01 2.741968968e+01 6.342319810e+01 6.342319810e+01 1.318442489e+01 1.318442489e+01 7.245406053e+01 7.245406053e+01 1.76 2.479002139e+01 2.479002139e+01 5.801737475e+01 5.801737475e+01 1.162210865e+01 1.162210865e+01 6.653808342e+01 6.653808342e+01 1.78 2.234665192e+01 2.234665192e+01 5.299085100e+01 5.299085100e+01 1.017698906e+01 1.017698906e+01 6.102381962e+01 6.102381962e+01 1.80 2.007789037e+01 2.007789037e+01 4.831901366e+01 4.831901366e+01 8.841572513e+00 8.841572513e+00 5.588613473e+01 5.588613473e+01 1.82 1.797272385e+01 1.797272385e+01 4.397877969e+01 4.397877969e+01 7.608804540e+00 7.608804540e+00 5.110138729e+01 5.110138729e+01 1.84 1.602078086e+01 1.602078086e+01 3.994850384e+01 3.994850384e+01 6.472046034e+00 6.472046034e+00 4.664734381e+01 4.664734381e+01 1.86 1.421229651e+01 1.421229651e+01 3.620789172e+01 3.620789172e+01 5.425050575e+00 5.425050575e+00 4.250309848e+01 4.250309848e+01 1.88 1.253807945e+01 1.253807945e+01 3.273791800e+01 3.273791800e+01 4.461942918e+00 4.461942918e+00 3.864899723e+01 3.864899723e+01 1.90 1.098948057e+01 1.098948057e+01 2.952074947e+01 2.952074947e+01 3.577198558e+00 3.577198558e+00 3.506656595e+01 3.506656595e+01 1.92 9.558363104e+00 9.558363104e+00 2.653967259e+01 2.653967259e+01 2.765624333e+00 2.765624333e+00 3.173844270e+01 3.173844270e+01 1.94 8.237074413e+00 8.237074413e+00 2.377902542e+01 2.377902542e+01 2.022340007e+00 2.022340007e+00 2.864831360e+01 2.864831360e+01 1.96 7.018419124e+00 7.018419124e+00 2.122413356e+01 2.122413356e+01 1.342760802e+00 1.342760802e+00 2.578085228e+01 2.578085228e+01 1.98 5.895633674e+00 5.895633674e+00 1.886124984e+01 1.886124984e+01 7.225808226e-01 7.225808226e-01 2.312166271e+01 2.312166271e+01 2.00 4.862362162e+00 4.862362162e+00 1.667749770e+01 1.667749770e+01 1.577573407e-01 1.577573407e-01 2.065722517e+01 2.065722517e+01 2.02 3.912633462e+00 3.912633462e+00 1.466081787e+01 1.466081787e+01 -3.555041079e-01 -3.555041079e-01 1.837484527e+01 1.837484527e+01 2.04 3.040839522e+00 3.040839522e+00 1.279991825e+01 1.279991825e+01 -8.207638475e-01 -8.207638475e-01 1.626260576e+01 1.626260576e+01 2.06 2.241714803e+00 2.241714803e+00 1.108422681e+01 1.108422681e+01 -1.241361448e+00 -1.241361448e+00 1.430932111e+01 1.430932111e+01 2.08 1.510316807e+00 1.510316807e+00 9.503847238e+00 9.503847238e+00 -1.620428406e+00 -1.620428406e+00 1.250449454e+01 1.250449454e+01 2.10 8.420076249e-01 8.420076249e-01 8.049517368e+00 8.049517368e+00 -1.960900161e+00 -1.960900161e+00 1.083827761e+01 1.083827761e+01 2.12 2.324364757e-01 2.324364757e-01 6.712569968e+00 6.712569968e+00 -2.265527471e+00 -2.265527471e+00 9.301431936e+00 9.301431936e+00 2.14 -3.224768254e-01 -3.224768254e-01 5.484895973e+00 5.484895973e+00 -2.536887189e+00 -2.536887189e+00 7.885293162e+00 7.885293162e+00 2.16 -8.265575117e-01 -8.265575117e-01 4.358909892e+00 4.358909892e+00 -2.777392464e+00 -2.777392464e+00 6.581736971e+00 6.581736971e+00 2.18 -1.283390665e+00 -1.283390665e+00 3.327517314e+00 3.327517314e+00 -2.989302402e+00 -2.989302402e+00 5.383146997e+00 5.383146997e+00 2.20 -1.696335212e+00 -1.696335212e+00 2.384084368e+00 2.384084368e+00 -3.174731205e+00 -3.174731205e+00 4.282384582e+00 4.282384582e+00 2.22 -2.068537164e+00 -2.068537164e+00 1.522409030e+00 1.522409030e+00 -3.335656833e+00 -3.335656833e+00 3.272760259e+00 3.272760259e+00 2.24 -2.402942129e+00 -2.402942129e+00 7.366941668e-01 7.366941668e-01 -3.473929195e+00 -3.473929195e+00 2.348006870e+00 2.348006870e+00 2.26 -2.702307135e+00 -2.702307135e+00 2.152221566e-02 2.152221566e-02 -3.591277907e+00 -3.591277907e+00 1.502254219e+00 1.502254219e+00 2.28 -2.969211807e+00 -2.969211807e+00 -6.281686048e-01 -6.281686048e-01 -3.689319639e+00 -3.689319639e+00 7.300051932e-01 7.300051932e-01 2.30 -3.206068925e+00 -3.206068925e+00 -1.217106631e+00 -1.217106631e+00 -3.769565068e+00 -3.769565068e+00 2.611325487e-02 2.611325487e-02 2.32 -3.415134384e+00 -3.415134384e+00 -1.749707736e+00 -1.749707736e+00 -3.833425466e+00 -3.833425466e+00 -6.142387588e-01 -6.142387588e-01 2.34 -3.598516617e+00 -3.598516617e+00 -2.230095025e+00 -2.230095025e+00 -3.882218938e+00 -3.882218938e+00 -1.195558612e+00 -1.195558612e+00 2.36 -3.758185470e+00 -3.758185470e+00 -2.662117340e+00 -2.662117340e+00 -3.917176340e+00 -3.917176340e+00 -1.722063486e+00 -1.722063486e+00 2.38 -3.895980593e+00 -3.895980593e+00 -3.049366615e+00 -3.049366615e+00 -3.939446876e+00 -3.939446876e+00 -2.197697691e+00 -2.197697691e+00 2.40 -4.013619344e+00 -4.013619344e+00 -3.395194185e+00 -3.395194185e+00 -3.950103414e+00 -3.950103414e+00 -2.626149355e+00 -2.626149355e+00 2.42 -4.112704255e+00 -4.112704255e+00 -3.702726083e+00 -3.702726083e+00 -3.950147526e+00 -3.950147526e+00 -3.010866126e+00 -3.010866126e+00 2.44 -4.194730067e+00 -4.194730067e+00 -3.974877401e+00 -3.974877401e+00 -3.940514260e+00 -3.940514260e+00 -3.355069957e+00 -3.355069957e+00 2.46 -4.261090361e+00 -4.261090361e+00 -4.214365763e+00 -4.214365763e+00 -3.922076674e+00 -3.922076674e+00 -3.661771017e+00 -3.661771017e+00 2.48 -4.313083813e+00 -4.313083813e+00 -4.423723973e+00 -4.423723973e+00 -3.895650134e+00 -3.895650134e+00 -3.933780793e+00 -3.933780793e+00 2.50 -4.351920083e+00 -4.351920083e+00 -4.605311876e+00 -4.605311876e+00 -3.861996383e+00 -3.861996383e+00 -4.173724398e+00 -4.173724398e+00 2.52 -4.378725368e+00 -4.378725368e+00 -4.761327486e+00 -4.761327486e+00 -3.821827397e+00 -3.821827397e+00 -4.384052169e+00 -4.384052169e+00 2.54 -4.394547625e+00 -4.394547625e+00 -4.893817426e+00 -4.893817426e+00 -3.775809028e+00 -3.775809028e+00 -4.567050563e+00 -4.567050563e+00 2.56 -4.400361501e+00 -4.400361501e+00 -5.004686717e+00 -5.004686717e+00 -3.724564439e+00 -3.724564439e+00 -4.724852406e+00 -4.724852406e+00 2.58 -4.397072959e+00 -4.397072959e+00 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