# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Al # implementation = 2025--Sharifi-H--Cu-Al--LAMMPS--ipr1 # composition = AlCu # 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 2025-07-01 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 8.258633765e+01 8.258633765e+01 nan nan 0.80 nan nan nan nan 7.360597685e+01 7.360597685e+01 nan nan 0.82 nan nan nan nan 6.577062426e+01 6.577062426e+01 nan nan 0.84 nan nan nan nan 5.891465288e+01 5.891465288e+01 nan nan 0.86 nan nan nan nan 5.289832426e+01 5.289832426e+01 nan nan 0.88 nan nan nan nan 4.760352898e+01 4.760352898e+01 nan nan 0.90 8.450873634e+01 8.450873634e+01 nan nan 4.293024815e+01 4.293024815e+01 nan nan 0.92 7.657022382e+01 7.657022382e+01 nan nan 3.879361406e+01 3.879361406e+01 nan nan 0.94 6.949211945e+01 6.949211945e+01 nan nan 3.512146569e+01 3.512146569e+01 nan nan 0.96 6.316296322e+01 6.316296322e+01 nan nan 3.185231772e+01 3.185231772e+01 nan nan 0.98 5.748753933e+01 5.748753933e+01 2.257713058e+02 2.257713058e+02 2.893366988e+01 2.893366988e+01 nan nan 1.00 5.238439976e+01 5.238439976e+01 2.035373937e+02 2.035373937e+02 2.632059730e+01 2.632059730e+01 2.272507130e+02 2.272507130e+02 1.02 4.778375622e+01 4.778375622e+01 1.831626170e+02 1.831626170e+02 2.397457642e+01 2.397457642e+01 2.102363109e+02 2.102363109e+02 1.04 4.362568889e+01 4.362568889e+01 1.646338119e+02 1.646338119e+02 2.186250492e+01 2.186250492e+01 1.938718116e+02 1.938718116e+02 1.06 3.985862934e+01 3.985862934e+01 1.478841071e+02 1.478841071e+02 1.995588061e+01 1.995588061e+01 1.780571942e+02 1.780571942e+02 1.08 3.643808022e+01 3.643808022e+01 1.328128724e+02 1.328128724e+02 1.823011206e+01 1.823011206e+01 1.630026360e+02 1.630026360e+02 1.10 3.332553616e+01 3.332553616e+01 1.193001552e+02 1.193001552e+02 1.666394073e+01 1.666394073e+01 1.488361649e+02 1.488361649e+02 1.12 3.048757629e+01 3.048757629e+01 1.072169650e+02 1.072169650e+02 1.523895504e+01 1.523895504e+01 1.356251583e+02 1.356251583e+02 1.14 2.789510199e+01 2.789510199e+01 9.643244450e+01 9.643244450e+01 1.393918066e+01 1.393918066e+01 1.233929393e+02 1.233929393e+02 1.16 2.552269581e+01 2.552269581e+01 8.681872524e+01 8.681872524e+01 1.275073360e+01 1.275073360e+01 1.121314828e+02 1.121314828e+02 1.18 2.334808384e+01 2.334808384e+01 7.825407737e+01 7.825407737e+01 1.166152655e+01 1.166152655e+01 1.018110830e+02 1.018110830e+02 1.20 2.135168401e+01 2.135168401e+01 7.062481337e+01 7.062481337e+01 1.066101928e+01 1.066101928e+01 9.238765548e+01 9.238765548e+01 1.22 1.951622625e+01 1.951622625e+01 6.382629629e+01 6.382629629e+01 9.740005896e+00 9.740005896e+00 8.380820063e+01 8.380820063e+01 1.24 1.782643324e+01 1.782643324e+01 5.776331678e+01 5.776331678e+01 8.890433472e+00 8.890433472e+00 7.601484473e+01 7.601484473e+01 1.26 1.626875113e+01 1.626875113e+01 5.235003463e+01 5.235003463e+01 8.105249256e+00 8.105249256e+00 6.894778591e+01 6.894778591e+01 1.28 1.483112213e+01 1.483112213e+01 4.750963111e+01 4.750963111e+01 7.378273297e+00 7.378273297e+00 6.254740057e+01 6.254740057e+01 1.30 1.350279216e+01 1.350279216e+01 4.317378084e+01 4.317378084e+01 6.704074237e+00 6.704074237e+00 5.675571050e+01 5.675571050e+01 1.32 1.227414731e+01 1.227414731e+01 3.928201935e+01 3.928201935e+01 6.077868784e+00 6.077868784e+00 5.151736495e+01 5.151736495e+01 1.34 1.113657455e+01 1.113657455e+01 3.578106220e+01 3.578106220e+01 5.495437671e+00 5.495437671e+00 4.678025930e+01 4.678025930e+01 1.36 1.008234270e+01 1.008234270e+01 3.262411443e+01 3.262411443e+01 4.953053063e+00 4.953053063e+00 4.249588412e+01 4.249588412e+01 1.38 9.104500017e+00 9.104500017e+00 2.977019614e+01 2.977019614e+01 4.447415454e+00 4.447415454e+00 3.861947636e+01 3.861947636e+01 1.40 8.196786080e+00 8.196786080e+00 2.718350138e+01 2.718350138e+01 3.975593723e+00 3.975593723e+00 3.511002881e+01 3.511002881e+01 1.42 7.353555358e+00 7.353555358e+00 2.483280032e+01 2.483280032e+01 3.534967519e+00 3.534967519e+00 3.193020047e+01 3.193020047e+01 1.44 6.569710710e+00 6.569710710e+00 2.269089056e+01 2.269089056e+01 3.123185391e+00 3.123185391e+00 2.904615712e+01 2.904615712e+01 1.46 5.840645337e+00 5.840645337e+00 2.073408453e+01 2.073408453e+01 2.738123299e+00 2.738123299e+00 2.642735489e+01 2.642735489e+01 1.48 5.162191803e+00 5.162191803e+00 1.894176475e+01 1.894176475e+01 2.377856492e+00 2.377856492e+00 2.404631609e+01 2.404631609e+01 1.50 4.530577090e+00 4.530577090e+00 1.729600905e+01 1.729600905e+01 2.040645940e+00 2.040645940e+00 2.187841425e+01 2.187841425e+01 1.52 3.942382856e+00 3.942382856e+00 1.578123804e+01 1.578123804e+01 1.724916538e+00 1.724916538e+00 1.990163614e+01 1.990163614e+01 1.54 3.394510114e+00 3.394510114e+00 1.438390351e+01 1.438390351e+01 1.429237557e+00 1.429237557e+00 1.809634475e+01 1.809634475e+01 1.56 2.884147765e+00 2.884147765e+00 1.309221546e+01 1.309221546e+01 1.152305736e+00 1.152305736e+00 1.644504925e+01 1.644504925e+01 1.58 2.408744461e+00 2.408744461e+00 1.189590424e+01 1.189590424e+01 8.929306503e-01 8.929306503e-01 1.493219010e+01 1.493219010e+01 1.60 1.965978390e+00 1.965978390e+00 1.078601262e+01 1.078601262e+01 6.500199232e-01 6.500199232e-01 1.354393589e+01 1.354393589e+01 1.62 1.553706486e+00 1.553706486e+00 9.754695844e+00 9.754695844e+00 4.225590858e-01 4.225590858e-01 1.226798203e+01 1.226798203e+01 1.64 1.169931357e+00 1.169931357e+00 8.795059820e+00 8.795059820e+00 2.096001531e-01 2.096001531e-01 1.109337910e+01 1.109337910e+01 1.66 8.127898606e-01 8.127898606e-01 7.901034289e+00 7.901034289e+00 1.025669493e-02 1.025669493e-02 1.001038662e+01 1.001038662e+01 1.68 4.805436001e-01 4.805436001e-01 7.067263610e+00 7.067263610e+00 -1.763005101e-01 -1.763005101e-01 9.010339158e+00 9.010339158e+00 1.70 1.715701314e-01 1.715701314e-01 6.289012461e+00 6.289012461e+00 -3.508474823e-01 -3.508474823e-01 8.085524808e+00 8.085524808e+00 1.72 -1.156451588e-01 -1.156451588e-01 5.562084473e+00 5.562084473e+00 -5.141107387e-01 -5.141107387e-01 7.229077612e+00 7.229077612e+00 1.74 -3.825165555e-01 -3.825165555e-01 4.882752076e+00 4.882752076e+00 -6.667706986e-01 -6.667706986e-01 6.434882014e+00 6.434882014e+00 1.76 -6.303649656e-01 -6.303649656e-01 4.247695991e+00 4.247695991e+00 -8.094653736e-01 -8.094653736e-01 5.697487518e+00 5.697487518e+00 1.78 -8.604243510e-01 -8.604243510e-01 3.653955700e+00 3.653955700e+00 -9.428273283e-01 -9.428273283e-01 5.012034135e+00 5.012034135e+00 1.80 -1.073847682e+00 -1.073847682e+00 3.098882356e+00 3.098882356e+00 -1.067496310e+00 -1.067496310e+00 4.374183077e+00 4.374183077e+00 1.82 -1.271712463e+00 -1.271712463e+00 2.580057134e+00 2.580057134e+00 -1.184061670e+00 -1.184061670e+00 3.780055763e+00 3.780055763e+00 1.84 -1.455025854e+00 -1.455025854e+00 2.095222052e+00 2.095222052e+00 -1.293062171e+00 -1.293062171e+00 3.226180923e+00 3.226180923e+00 1.86 -1.624729422e+00 -1.624729422e+00 1.642264757e+00 1.642264757e+00 -1.394991068e+00 -1.394991068e+00 2.709447883e+00 2.709447883e+00 1.88 -1.781703552e+00 -1.781703552e+00 1.219210259e+00 1.219210259e+00 -1.490300661e+00 -1.490300661e+00 2.227065351e+00 2.227065351e+00 1.90 -1.926771547e+00 -1.926771547e+00 8.242130600e-01 8.242130600e-01 -1.579406355e+00 -1.579406355e+00 1.776525081e+00 1.776525081e+00 1.92 -2.060703433e+00 -2.060703433e+00 4.555496164e-01 4.555496164e-01 -1.662690288e+00 -1.662690288e+00 1.355569832e+00 1.355569832e+00 1.94 -2.184219504e+00 -2.184219504e+00 1.116111367e-01 1.116111367e-01 -1.740504579e+00 -1.740504579e+00 9.621651398e-01 9.621651398e-01 1.96 -2.297993609e+00 -2.297993609e+00 -2.091049917e-01 -2.091049917e-01 -1.813174229e+00 -1.813174229e+00 5.944743326e-01 5.944743326e-01 1.98 -2.402656220e+00 -2.402656220e+00 -5.080084886e-01 -5.080084886e-01 -1.880999720e+00 -1.880999720e+00 2.508332255e-01 2.508332255e-01 2.00 -2.498797285e+00 -2.498797285e+00 -7.864247498e-01 -7.864247498e-01 -1.944259332e+00 -1.944259332e+00 -7.026998693e-02 -7.026998693e-02 2.02 -2.586968884e+00 -2.586968884e+00 -1.045599962e+00 -1.045599962e+00 -2.003211226e+00 -2.003211226e+00 -3.702228331e-01 -3.702228331e-01 2.04 -2.667687688e+00 -2.667687688e+00 -1.286689425e+00 -1.286689425e+00 -2.058087097e+00 -2.058087097e+00 -6.503047461e-01 -6.503047461e-01 2.06 -2.741437300e+00 -2.741437300e+00 -1.510646606e+00 -1.510646606e+00 -2.109036147e+00 -2.109036147e+00 -9.115832533e-01 -9.115832533e-01 2.08 -2.808670373e+00 -2.808670373e+00 -1.718324802e+00 -1.718324802e+00 -2.156175324e+00 -2.156175324e+00 -1.155014109e+00 -1.155014109e+00 2.10 -2.869810627e+00 -2.869810627e+00 -1.910556124e+00 -1.910556124e+00 -2.199628193e+00 -2.199628193e+00 -1.381519274e+00 -1.381519274e+00 2.12 -2.925254720e+00 -2.925254720e+00 -2.088150080e+00 -2.088150080e+00 -2.239523586e+00 -2.239523586e+00 -1.591987450e+00 -1.591987450e+00 2.14 -2.975373991e+00 -2.975373991e+00 -2.251891941e+00 -2.251891941e+00 -2.275994878e+00 -2.275994878e+00 -1.787285181e+00 -1.787285181e+00 2.16 -3.020516093e+00 -3.020516093e+00 -2.402541480e+00 -2.402541480e+00 -2.309190748e+00 -2.309190748e+00 -1.968249617e+00 -1.968249617e+00 2.18 -3.061006512e+00 -3.061006512e+00 -2.540832057e+00 -2.540832057e+00 -2.339228271e+00 -2.339228271e+00 -2.135679261e+00 -2.135679261e+00 2.20 -3.097149988e+00 -3.097149988e+00 -2.667469976e+00 -2.667469976e+00 -2.366247027e+00 -2.366247027e+00 -2.290337432e+00 -2.290337432e+00 2.22 -3.129231842e+00 -3.129231842e+00 -2.783134117e+00 -2.783134117e+00 -2.390386321e+00 -2.390386321e+00 -2.432953914e+00 -2.432953914e+00 2.24 -3.157519221e+00 -3.157519221e+00 -2.888480055e+00 -2.888480055e+00 -2.411781456e+00 -2.411781456e+00 -2.564225601e+00 -2.564225601e+00 2.26 -3.182262252e+00 -3.182262252e+00 -2.984145027e+00 -2.984145027e+00 -2.430565970e+00 -2.430565970e+00 -2.684817227e+00 -2.684817227e+00 2.28 -3.203695130e+00 -3.203695130e+00 -3.070737357e+00 -3.070737357e+00 -2.446871118e+00 -2.446871118e+00 -2.795362152e+00 -2.795362152e+00 2.30 -3.222037129e+00 -3.222037129e+00 -3.148835385e+00 -3.148835385e+00 -2.460825432e+00 -2.460825432e+00 -2.896463228e+00 -2.896463228e+00 2.32 -3.237493555e+00 -3.237493555e+00 -3.218988298e+00 -3.218988298e+00 -2.472554362e+00 -2.472554362e+00 -2.988693693e+00 -2.988693693e+00 2.34 -3.250256627e+00 -3.250256627e+00 -3.281717001e+00 -3.281717001e+00 -2.482179975e+00 -2.482179975e+00 -3.072598110e+00 -3.072598110e+00 2.36 -3.260506311e+00 -3.260506311e+00 -3.337515032e+00 -3.337515032e+00 -2.489820725e+00 -2.489820725e+00 -3.148693327e+00 -3.148693327e+00 2.38 -3.268411097e+00 -3.268411097e+00 -3.386849505e+00 -3.386849505e+00 -2.495591263e+00 -2.495591263e+00 -3.217469456e+00 -3.217469456e+00 2.40 -3.274128725e+00 -3.274128725e+00 -3.430162065e+00 -3.430162065e+00 -2.499602300e+00 -2.499602300e+00 -3.279390855e+00 -3.279390855e+00 2.42 -3.277806865e+00 -3.277806865e+00 -3.467869860e+00 -3.467869860e+00 -2.501960513e+00 -2.501960513e+00 -3.334897118e+00 -3.334897118e+00 2.44 -3.279583755e+00 -3.279583755e+00 -3.500366506e+00 -3.500366506e+00 -2.502768478e+00 -2.502768478e+00 -3.384404060e+00 -3.384404060e+00 2.46 -3.279588837e+00 -3.279588837e+00 -3.528023111e+00 -3.528023111e+00 -2.502124668e+00 -2.502124668e+00 -3.428304740e+00 -3.428304740e+00 2.48 -3.277944107e+00 -3.277944107e+00 -3.551190280e+00 -3.551190280e+00 -2.500123975e+00 -2.500123975e+00 -3.466971855e+00 -3.466971855e+00 2.50 -3.274764514e+00 -3.274764514e+00 -3.570213132e+00 -3.570213132e+00 -2.496857645e+00 -2.496857645e+00 -3.500762571e+00 -3.500762571e+00 2.52 -3.270157581e+00 -3.270157581e+00 -3.585469435e+00 -3.585469435e+00 -2.492412743e+00 -2.492412743e+00 -3.530015799e+00 -3.530015799e+00 2.54 -3.264223849e+00 -3.264223849e+00 -3.597319589e+00 -3.597319589e+00 -2.486872191e+00 -2.486872191e+00 -3.555049846e+00 -3.555049846e+00 2.56 -3.257057316e+00 -3.257057316e+00 -3.606093074e+00 -3.606093074e+00 -2.480314853e+00 -2.480314853e+00 -3.576163429e+00 -3.576163429e+00 2.58 -3.248745856e+00 -3.248745856e+00 -3.612090815e+00 -3.612090815e+00 -2.472815622e+00 -2.472815622e+00 -3.593636718e+00 -3.593636718e+00 2.60 -3.239371614e+00 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