# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Al-Co # implementation = 2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr2 # composition = AlCo # 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 nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 3.337789400e+04 3.337789400e+04 nan nan 0.88 nan nan nan nan 2.970364482e+04 2.970364482e+04 nan nan 0.90 nan nan nan nan 2.635450929e+04 2.635450929e+04 nan nan 0.92 nan nan nan nan 2.329440704e+04 2.329440704e+04 nan nan 0.94 nan nan nan nan 2.048665449e+04 2.048665449e+04 nan nan 0.96 nan nan nan nan 1.790193071e+04 1.790193071e+04 nan nan 0.98 nan nan nan nan 1.552361403e+04 1.552361403e+04 nan nan 1.00 3.129154674e+04 3.129154674e+04 nan nan 1.334216411e+04 1.334216411e+04 nan nan 1.02 2.812001828e+04 2.812001828e+04 nan nan 1.134495731e+04 1.134495731e+04 nan nan 1.04 2.518624428e+04 2.518624428e+04 nan nan 9.516685653e+03 9.516685653e+03 nan nan 1.06 2.246671112e+04 2.246671112e+04 nan nan 7.836509123e+03 7.836509123e+03 nan nan 1.08 1.994527580e+04 1.994527580e+04 nan nan 6.281998852e+03 6.281998852e+03 nan nan 1.10 1.761843928e+04 1.761843928e+04 nan nan 4.836616131e+03 4.836616131e+03 nan nan 1.12 1.548978330e+04 1.548978330e+04 2.659154222e+04 2.659154222e+04 3.491024239e+03 3.491024239e+03 2.937353907e+04 2.937353907e+04 1.14 1.354913498e+04 1.354913498e+04 2.397769918e+04 2.397769918e+04 2.595922534e+03 2.595922534e+03 2.663429464e+04 2.663429464e+04 1.16 1.177790088e+04 1.177790088e+04 2.157058386e+04 2.157058386e+04 2.185261300e+03 2.185261300e+03 2.407227401e+04 2.407227401e+04 1.18 1.015944829e+04 1.015944829e+04 1.935626405e+04 1.935626405e+04 1.994510715e+03 1.994510715e+03 2.167455465e+04 2.167455465e+04 1.20 8.673907184e+03 8.673907184e+03 1.731800592e+04 1.731800592e+04 1.852286808e+03 1.852286808e+03 1.943291668e+04 1.943291668e+04 1.22 7.298046804e+03 7.298046804e+03 1.543136139e+04 1.543136139e+04 1.715254251e+03 1.715254251e+03 1.733754462e+04 1.733754462e+04 1.24 6.009363400e+03 6.009363400e+03 1.366986504e+04 1.366986504e+04 1.584195468e+03 1.584195468e+03 1.537683572e+04 1.537683572e+04 1.26 4.791943393e+03 4.791943393e+03 1.201573908e+04 1.201573908e+04 1.459610433e+03 1.459610433e+03 1.354239479e+04 1.354239479e+04 1.28 3.639099542e+03 3.639099542e+03 1.045852681e+04 1.045852681e+04 1.341706097e+03 1.341706097e+03 1.182937924e+04 1.182937924e+04 1.30 2.556674589e+03 2.556674589e+03 8.990329263e+03 8.990329263e+03 1.230574316e+03 1.230574316e+03 1.023505344e+04 1.023505344e+04 1.32 1.819010066e+03 1.819010066e+03 7.608353025e+03 7.608353025e+03 1.126196010e+03 1.126196010e+03 8.756763189e+03 8.756763189e+03 1.34 1.436306481e+03 1.436306481e+03 6.315578571e+03 6.315578571e+03 1.028459310e+03 1.028459310e+03 7.389112430e+03 7.389112430e+03 1.36 1.252553963e+03 1.252553963e+03 5.112046034e+03 5.112046034e+03 9.372407428e+02 9.372407428e+02 6.121973401e+03 6.121973401e+03 1.38 1.147621763e+03 1.147621763e+03 3.988373199e+03 3.988373199e+03 8.524221720e+02 8.524221720e+02 4.942859456e+03 4.942859456e+03 1.40 1.053634921e+03 1.053634921e+03 2.933395276e+03 2.933395276e+03 7.738158906e+02 7.738158906e+02 3.841616969e+03 3.841616969e+03 1.42 9.645794722e+02 9.645794722e+02 1.965067761e+03 1.965067761e+03 7.011507107e+02 7.011507107e+02 2.810128491e+03 2.810128491e+03 1.44 8.804532116e+02 8.804532116e+02 1.346302853e+03 1.346302853e+03 6.341133774e+02 6.341133774e+02 1.865820495e+03 1.865820495e+03 1.46 8.012368673e+02 8.012368673e+02 1.023303977e+03 1.023303977e+03 5.723854068e+02 5.723854068e+02 1.259404918e+03 1.259404918e+03 1.48 7.269997000e+02 7.269997000e+02 8.686777032e+02 8.686777032e+02 5.156592565e+02 5.156592565e+02 9.398793178e+02 9.398793178e+02 1.50 6.577853088e+02 6.577853088e+02 7.856588857e+02 7.856588857e+02 4.636212950e+02 4.636212950e+02 7.877225376e+02 7.877225376e+02 1.52 5.935264687e+02 5.935264687e+02 7.145069561e+02 7.145069561e+02 4.159553875e+02 4.159553875e+02 7.089961526e+02 7.089961526e+02 1.54 5.340684645e+02 5.340684645e+02 6.476899615e+02 6.476899615e+02 3.723570803e+02 3.723570803e+02 6.431769117e+02 6.431769117e+02 1.56 4.792201483e+02 4.792201483e+02 5.851143949e+02 5.851143949e+02 3.325417689e+02 3.325417689e+02 5.816009606e+02 5.816009606e+02 1.58 4.287779254e+02 4.287779254e+02 5.267124952e+02 5.267124952e+02 2.962453198e+02 2.962453198e+02 5.241064430e+02 5.241064430e+02 1.60 3.825370462e+02 3.825370462e+02 4.724540332e+02 4.724540332e+02 2.632198528e+02 2.632198528e+02 4.705488823e+02 4.705488823e+02 1.62 3.402694326e+02 3.402694326e+02 4.223047522e+02 4.223047522e+02 2.332288503e+02 2.332288503e+02 4.208419371e+02 4.208419371e+02 1.64 3.017226895e+02 3.017226895e+02 3.761783949e+02 3.761783949e+02 2.060441851e+02 2.060441851e+02 3.749355531e+02 3.749355531e+02 1.66 2.666422732e+02 2.666422732e+02 3.339261141e+02 3.339261141e+02 1.814454374e+02 1.814454374e+02 3.327556579e+02 3.327556579e+02 1.68 2.347870590e+02 2.347870590e+02 2.953532169e+02 2.953532169e+02 1.592222782e+02 1.592222782e+02 2.941747595e+02 2.941747595e+02 1.70 2.059260863e+02 2.059260863e+02 2.602339359e+02 2.602339359e+02 1.391774656e+02 1.391774656e+02 2.590175382e+02 2.590175382e+02 1.72 1.798343164e+02 1.798343164e+02 2.283239042e+02 2.283239042e+02 1.211290415e+02 1.211290415e+02 2.270824570e+02 2.270824570e+02 1.74 1.562954824e+02 1.562954824e+02 1.993839607e+02 1.993839607e+02 1.049107012e+02 1.049107012e+02 1.981619155e+02 1.981619155e+02 1.76 1.351080560e+02 1.351080560e+02 1.732060986e+02 1.732060986e+02 9.037084007e+01 9.037084007e+01 1.720507660e+02 1.720507660e+02 1.78 1.160903104e+02 1.160903104e+02 1.496113512e+02 1.496113512e+02 7.737114434e+01 7.737114434e+01 1.485508484e+02 1.485508484e+02 1.80 9.908123430e+01 9.908123430e+01 1.284330161e+02 1.284330161e+02 6.578645423e+01 6.578645423e+01 1.274778885e+02 1.274778885e+02 1.82 8.393810072e+01 8.393810072e+01 1.095060012e+02 1.095060012e+02 5.550436950e+01 5.550436950e+01 1.086648422e+02 1.086648422e+02 1.84 7.052741685e+01 7.052741685e+01 9.266397988e+01 9.266397988e+01 4.642118353e+01 4.642118353e+01 9.195155669e+01 9.195155669e+01 1.86 5.871723140e+01 5.871723140e+01 7.774596966e+01 7.774596966e+01 3.843779510e+01 3.843779510e+01 7.717494474e+01 7.717494474e+01 1.88 4.837727689e+01 4.837727689e+01 6.460009542e+01 6.460009542e+01 3.146012682e+01 3.146012682e+01 6.417330225e+01 6.417330225e+01 1.90 3.937978141e+01 3.937978141e+01 5.308158364e+01 5.308158364e+01 2.539930491e+01 2.539930491e+01 5.279301814e+01 5.279301814e+01 1.92 3.160054209e+01 3.160054209e+01 4.305349494e+01 4.305349494e+01 2.017023056e+01 2.017023056e+01 4.289220898e+01 4.289220898e+01 1.94 2.492056530e+01 2.492056530e+01 3.438602706e+01 3.438602706e+01 1.569135552e+01 1.569135552e+01 3.433986035e+01 3.433986035e+01 1.96 1.922772211e+01 1.922772211e+01 2.695540500e+01 2.695540500e+01 1.188522602e+01 1.188522602e+01 2.701323582e+01 2.701323582e+01 1.98 1.441738041e+01 1.441738041e+01 2.064361229e+01 2.064361229e+01 8.678591248e+00 8.678591248e+00 2.079537327e+01 2.079537327e+01 2.00 1.039196020e+01 1.039196020e+01 1.533801065e+01 1.533801065e+01 6.004937669e+00 6.004937669e+00 1.557410332e+01 1.557410332e+01 2.02 7.060303602e+00 7.060303602e+00 1.093045370e+01 1.093045370e+01 3.803119920e+00 3.803119920e+00 1.124138149e+01 1.124138149e+01 2.04 4.336805067e+00 4.336805067e+00 7.317098226e+00 7.317098226e+00 2.016078158e+00 2.016078158e+00 7.692252441e+00 7.692252441e+00 2.06 2.141415236e+00 2.141415236e+00 4.398908701e+00 4.398908701e+00 5.907133169e-01 5.907133169e-01 4.825446688e+00 4.825446688e+00 2.08 3.998708858e-01 3.998708858e-01 2.082033198e+00 2.082033198e+00 -5.233575350e-01 -5.233575350e-01 2.544416313e+00 2.544416313e+00 2.10 -9.564306012e-01 -9.564306012e-01 2.780626428e-01 2.780626428e-01 -1.373466537e+00 -1.373466537e+00 7.587457479e-01 7.587457479e-01 2.12 -1.990600342e+00 -1.990600342e+00 -1.096129760e+00 -1.096129760e+00 -2.003607116e+00 -2.003607116e+00 -6.147191045e-01 -6.147191045e-01 2.14 -2.760082350e+00 -2.760082350e+00 -2.117704767e+00 -2.117704767e+00 -2.454433747e+00 -2.454433747e+00 -1.651123425e+00 -1.651123425e+00 2.16 -3.316071931e+00 -3.316071931e+00 -2.856967701e+00 -2.856967701e+00 -2.762889101e+00 -2.762889101e+00 -2.417269836e+00 -2.417269836e+00 2.18 -3.703516401e+00 -3.703516401e+00 -3.376772460e+00 -3.376772460e+00 -2.961837165e+00 -2.961837165e+00 -2.971621387e+00 -2.971621387e+00 2.20 -3.961229267e+00 -3.961229267e+00 -3.731902237e+00 -3.731902237e+00 -3.079774320e+00 -3.079774320e+00 -3.364462294e+00 -3.364462294e+00 2.22 -4.122051884e+00 -4.122051884e+00 -3.968794426e+00 -3.968794426e+00 -3.140766787e+00 -3.140766787e+00 -3.638343165e+00 -3.638343165e+00 2.24 -4.213848618e+00 -4.213848618e+00 -4.125472018e+00 -4.125472018e+00 -3.164517336e+00 -3.164517336e+00 -3.828427438e+00 -3.828427438e+00 2.26 -4.259794786e+00 -4.259794786e+00 -4.231540951e+00 -4.231540951e+00 -3.166494959e+00 -3.166494959e+00 -3.962460787e+00 -3.962460787e+00 2.28 -4.277564735e+00 -4.277564735e+00 -4.308144083e+00 -4.308144083e+00 -3.157865123e+00 -3.157865123e+00 -4.060554344e+00 -4.060554344e+00 2.30 -4.279124520e+00 -4.279124520e+00 -4.367946978e+00 -4.367946978e+00 -3.145259075e+00 -3.145259075e+00 -4.135159030e+00 -4.135159030e+00 2.32 -4.269005675e+00 -4.269005675e+00 -4.415853592e+00 -4.415853592e+00 -3.131151555e+00 -3.131151555e+00 -4.191425715e+00 -4.191425715e+00 2.34 -4.246649592e+00 -4.246649592e+00 -4.453047274e+00 -4.453047274e+00 -3.115863513e+00 -3.115863513e+00 -4.230836914e+00 -4.230836914e+00 2.36 -4.211161859e+00 -4.211161859e+00 -4.480641800e+00 -4.480641800e+00 -3.099363283e+00 -3.099363283e+00 -4.255138980e+00 -4.255138980e+00 2.38 -4.161890794e+00 -4.161890794e+00 -4.499618995e+00 -4.499618995e+00 -3.081500857e+00 -3.081500857e+00 -4.266632789e+00 -4.266632789e+00 2.40 -4.099655307e+00 -4.099655307e+00 -4.510788801e+00 -4.510788801e+00 -3.062058894e+00 -3.062058894e+00 -4.267627364e+00 -4.267627364e+00 2.42 -4.026657997e+00 -4.026657997e+00 -4.514829119e+00 -4.514829119e+00 -3.040785306e+00 -3.040785306e+00 -4.260441225e+00 -4.260441225e+00 2.44 -3.945478183e+00 -3.945478183e+00 -4.512314501e+00 -4.512314501e+00 -3.017414304e+00 -3.017414304e+00 -4.247301858e+00 -4.247301858e+00 2.46 -3.858985460e+00 -3.858985460e+00 -4.503708876e+00 -4.503708876e+00 -2.991686336e+00 -2.991686336e+00 -4.230191950e+00 -4.230191950e+00 2.48 -3.770118254e+00 -3.770118254e+00 -4.489259318e+00 -4.489259318e+00 -2.963447573e+00 -2.963447573e+00 -4.210282945e+00 -4.210282945e+00 2.50 -3.681585966e+00 -3.681585966e+00 -4.469024441e+00 -4.469024441e+00 -2.932653334e+00 -2.932653334e+00 -4.188198854e+00 -4.188198854e+00 2.52 -3.595641866e+00 -3.595641866e+00 -4.443094226e+00 -4.443094226e+00 -2.899292916e+00 -2.899292916e+00 -4.164356288e+00 -4.164356288e+00 2.54 -3.513941625e+00 -3.513941625e+00 -4.411514272e+00 -4.411514272e+00 -2.863361171e+00 -2.863361171e+00 -4.138967215e+00 -4.138967215e+00 2.56 -3.437543691e+00 -3.437543691e+00 -4.374262649e+00 -4.374262649e+00 -2.824833091e+00 -2.824833091e+00 -4.112117781e+00 -4.112117781e+00 2.58 -3.366983095e+00 -3.366983095e+00 -4.331268448e+00 -4.331268448e+00 -2.783689151e+00 -2.783689151e+00 -4.083920741e+00 -4.083920741e+00 2.60 -3.302394192e+00 -3.302394192e+00 -4.282453044e+00 -4.282453044e+00 -2.739944488e+00 -2.739944488e+00 -4.054558602e+00 -4.054558602e+00 2.62 -3.243595481e+00 -3.243595481e+00 -4.227910566e+00 -4.227910566e+00 -2.693651468e+00 -2.693651468e+00 -4.024324771e+00 -4.024324771e+00 2.64 -3.190117976e+00 -3.190117976e+00 -4.167920949e+00 -4.167920949e+00 -2.644894567e+00 -2.644894567e+00 -3.993505621e+00 -3.993505621e+00 2.66 -3.141228366e+00 -3.141228366e+00 -4.102742733e+00 -4.102742733e+00 -2.593761592e+00 -2.593761592e+00 -3.962232020e+00 -3.962232020e+00 2.68 -3.096153196e+00 -3.096153196e+00 -4.032646287e+00 -4.032646287e+00 -2.540248761e+00 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-2.104496718e+00 -3.671941990e+00 -3.671941990e+00 2.84 -2.797521519e+00 -2.797521519e+00 -3.349514593e+00 -3.349514593e+00 -2.036481967e+00 -2.036481967e+00 -3.626811723e+00 -3.626811723e+00 2.86 -2.761385140e+00 -2.761385140e+00 -3.259466819e+00 -3.259466819e+00 -1.968297721e+00 -1.968297721e+00 -3.579032228e+00 -3.579032228e+00 2.88 -2.724805085e+00 -2.724805085e+00 -3.171264540e+00 -3.171264540e+00 -1.900458118e+00 -1.900458118e+00 -3.528492496e+00 -3.528492496e+00 2.90 -2.687688081e+00 -2.687688081e+00 -3.085717392e+00 -3.085717392e+00 -1.833488290e+00 -1.833488290e+00 -3.475163330e+00 -3.475163330e+00 2.92 -2.649940968e+00 -2.649940968e+00 -3.003536838e+00 -3.003536838e+00 -1.767877033e+00 -1.767877033e+00 -3.419105479e+00 -3.419105479e+00 2.94 -2.611477370e+00 -2.611477370e+00 -2.925298250e+00 -2.925298250e+00 -1.704019896e+00 -1.704019896e+00 -3.360466227e+00 -3.360466227e+00 2.96 -2.572231641e+00 -2.572231641e+00 -2.851425128e+00 -2.851425128e+00 -1.642192140e+00 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