# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Lee-E-Lee-B-J--Fe-Al # implementation = 2010--Lee-E--Fe-Al--LAMMPS--ipr1 # composition = AlFe # 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 1.625392252e+02 1.625392252e+02 nan nan 0.68 nan nan nan nan 1.526374076e+02 1.526374076e+02 nan nan 0.70 nan nan nan nan 1.432974084e+02 1.432974084e+02 nan nan 0.72 nan nan nan nan 1.344878475e+02 1.344878475e+02 nan nan 0.74 nan nan nan nan 1.261791303e+02 1.261791303e+02 nan nan 0.76 nan nan nan nan 1.183433433e+02 1.183433433e+02 nan nan 0.78 2.072790416e+02 2.072790416e+02 nan nan 1.109541545e+02 1.109541545e+02 nan nan 0.80 1.941176067e+02 1.941176067e+02 nan nan 1.039867208e+02 1.039867208e+02 nan nan 0.82 1.817500000e+02 1.817500000e+02 nan nan 9.741760041e+01 9.741760041e+01 nan nan 0.84 1.701285386e+02 1.701285386e+02 3.408310564e+02 3.408310564e+02 9.122467062e+01 9.122467062e+01 nan nan 0.86 1.592084482e+02 1.592084482e+02 3.197580070e+02 3.197580070e+02 8.538705060e+01 8.538705060e+01 3.684857864e+02 3.684857864e+02 0.88 1.489476824e+02 1.489476824e+02 2.999131128e+02 2.999131128e+02 7.988502897e+01 7.988502897e+01 3.465725055e+02 3.465725055e+02 0.90 1.393067520e+02 1.393067520e+02 2.812268801e+02 2.812268801e+02 7.469999569e+01 7.469999569e+01 3.258833446e+02 3.258833446e+02 0.92 1.302485671e+02 1.302485671e+02 2.636336767e+02 2.636336767e+02 6.981437822e+01 6.981437822e+01 3.063523093e+02 3.063523093e+02 0.94 1.217382874e+02 1.217382874e+02 2.470715201e+02 2.470715201e+02 6.521158146e+01 6.521158146e+01 2.879168738e+02 2.879168738e+02 0.96 1.137431827e+02 1.137431827e+02 2.314818769e+02 2.314818769e+02 6.087593145e+01 6.087593145e+01 2.705178024e+02 2.705178024e+02 0.98 1.062325027e+02 1.062325027e+02 2.168094730e+02 2.168094730e+02 5.679262241e+01 5.679262241e+01 2.540989800e+02 2.540989800e+02 1.00 9.917735378e+01 9.917735378e+01 2.030021150e+02 2.030021150e+02 5.294766709e+01 5.294766709e+01 2.386072509e+02 2.386072509e+02 1.02 9.255058501e+01 9.255058501e+01 1.900105200e+02 1.900105200e+02 4.932784998e+01 4.932784998e+01 2.239922660e+02 2.239922660e+02 1.04 8.632668022e+01 8.632668022e+01 1.777881558e+02 1.777881558e+02 4.592068350e+01 4.592068350e+01 2.102063381e+02 2.102063381e+02 1.06 8.048165753e+01 8.048165753e+01 1.662910891e+02 1.662910891e+02 4.271436669e+01 4.271436669e+01 1.972043035e+02 1.972043035e+02 1.08 7.499297494e+01 7.499297494e+01 1.554778427e+02 1.554778427e+02 3.969774641e+01 3.969774641e+01 1.849433918e+02 1.849433918e+02 1.10 6.983944204e+01 6.983944204e+01 1.453092597e+02 1.453092597e+02 3.686028091e+01 3.686028091e+01 1.733831016e+02 1.733831016e+02 1.12 6.500113706e+01 6.500113706e+01 1.357483758e+02 1.357483758e+02 3.419200548e+01 3.419200548e+01 1.624850826e+02 1.624850826e+02 1.14 6.045932936e+01 6.045932936e+01 1.267602982e+02 1.267602982e+02 3.168350015e+01 3.168350015e+01 1.522130242e+02 1.522130242e+02 1.16 5.619640662e+01 5.619640662e+01 1.183120910e+02 1.183120910e+02 2.932585933e+01 2.932585933e+01 1.425325491e+02 1.425325491e+02 1.18 5.219580669e+01 5.219580669e+01 1.103726675e+02 1.103726675e+02 2.711066317e+01 2.711066317e+01 1.334111125e+02 1.334111125e+02 1.20 4.844195365e+01 4.844195365e+01 1.029126878e+02 1.029126878e+02 2.502995065e+01 2.502995065e+01 1.248179071e+02 1.248179071e+02 1.22 4.492019787e+01 4.492019787e+01 9.590446202e+01 9.590446202e+01 2.307619418e+01 2.307619418e+01 1.167237723e+02 1.167237723e+02 1.24 4.161675985e+01 4.161675985e+01 8.932185936e+01 8.932185936e+01 2.124227573e+01 2.124227573e+01 1.091011076e+02 1.091011076e+02 1.26 3.851867754e+01 3.851867754e+01 8.314022149e+01 8.314022149e+01 1.952146426e+01 1.952146426e+01 1.019237920e+02 1.019237920e+02 1.28 3.561375690e+01 3.561375690e+01 7.733628108e+01 7.733628108e+01 1.790739454e+01 1.790739454e+01 9.516710598e+01 9.516710598e+01 1.30 3.289052558e+01 3.289052558e+01 7.188808469e+01 7.188808469e+01 1.639404706e+01 1.639404706e+01 8.880765803e+01 8.880765803e+01 1.32 3.033818945e+01 3.033818945e+01 6.677491989e+01 6.677491989e+01 1.497572922e+01 1.497572922e+01 8.282331537e+01 8.282331537e+01 1.34 2.794659181e+01 2.794659181e+01 6.197724636e+01 6.197724636e+01 1.364705748e+01 1.364705748e+01 7.719313760e+01 7.719313760e+01 1.36 2.570617515e+01 2.570617515e+01 5.747663080e+01 5.747663080e+01 1.240294058e+01 1.240294058e+01 7.189731416e+01 7.189731416e+01 1.38 2.360794521e+01 2.360794521e+01 5.325568540e+01 5.325568540e+01 1.123856366e+01 1.123856366e+01 6.691710480e+01 6.691710480e+01 1.40 2.164343737e+01 2.164343737e+01 4.929800969e+01 4.929800969e+01 1.014937331e+01 1.014937331e+01 6.223478330e+01 6.223478330e+01 1.42 1.980468491e+01 1.980468491e+01 4.558813557e+01 4.558813557e+01 9.131063450e+00 9.131063450e+00 5.783358393e+01 5.783358393e+01 1.44 1.808418944e+01 1.808418944e+01 4.211147539e+01 4.211147539e+01 8.179561946e+00 8.179561946e+00 5.369765079e+01 5.369765079e+01 1.46 1.647489296e+01 1.647489296e+01 3.885427283e+01 3.885427283e+01 7.291018043e+00 7.291018043e+00 4.981198972e+01 4.981198972e+01 1.48 1.497015175e+01 1.497015175e+01 3.580355658e+01 3.580355658e+01 6.461790436e+00 6.461790436e+00 4.616242271e+01 4.616242271e+01 1.50 1.356371173e+01 1.356371173e+01 3.294709646e+01 3.294709646e+01 5.688436028e+00 5.688436028e+00 4.273554468e+01 4.273554468e+01 1.52 1.224968547e+01 1.224968547e+01 3.027336201e+01 3.027336201e+01 4.967699285e+00 4.967699285e+00 3.951868248e+01 3.951868248e+01 1.54 1.102253045e+01 1.102253045e+01 2.777148334e+01 2.777148334e+01 4.296502195e+00 4.296502195e+00 3.649985604e+01 3.649985604e+01 1.56 9.877028726e+00 9.877028726e+00 2.543121417e+01 2.543121417e+01 3.671934750e+00 3.671934750e+00 3.366774154e+01 3.366774154e+01 1.58 8.808267816e+00 8.808267816e+00 2.324289689e+01 2.324289689e+01 3.091245968e+00 3.091245968e+00 3.101163647e+01 3.101163647e+01 1.60 7.811622690e+00 7.811622690e+00 2.119742951e+01 2.119742951e+01 2.551835387e+00 2.551835387e+00 2.852142654e+01 2.852142654e+01 1.62 6.882738907e+00 6.882738907e+00 1.928623449e+01 1.928623449e+01 2.051245027e+00 2.051245027e+00 2.618755429e+01 2.618755429e+01 1.64 6.017516724e+00 6.017516724e+00 1.750122926e+01 1.750122926e+01 1.587151778e+00 1.587151778e+00 2.400098933e+01 2.400098933e+01 1.66 5.212096175e+00 5.212096175e+00 1.583479837e+01 1.583479837e+01 1.157360204e+00 1.157360204e+00 2.195320019e+01 2.195320019e+01 1.68 4.462843044e+00 4.462843044e+00 1.427976718e+01 1.427976718e+01 7.597957320e-01 7.597957320e-01 2.003612758e+01 2.003612758e+01 1.70 3.766335663e+00 3.766335663e+00 1.282937704e+01 1.282937704e+01 3.924982592e-01 3.924982592e-01 1.824215904e+01 1.824215904e+01 1.72 3.119352516e+00 3.119352516e+00 1.147726176e+01 1.147726176e+01 5.361879421e-02 5.361879421e-02 1.656410499e+01 1.656410499e+01 1.74 2.518860561e+00 2.518860561e+00 1.021742549e+01 1.021742549e+01 -2.585946410e-01 -2.585946410e-01 1.499517598e+01 1.499517598e+01 1.76 1.962004265e+00 1.962004265e+00 9.044221733e+00 9.044221733e+00 -5.457980190e-01 -5.457980190e-01 1.352896112e+01 1.352896112e+01 1.78 1.446095269e+00 1.446095269e+00 7.952333568e+00 7.952333568e+00 -8.095482821e-01 -8.095482821e-01 1.215940769e+01 1.215940769e+01 1.80 9.686026818e-01 9.686026818e-01 6.936754982e+00 6.936754982e+00 -1.051318843e+00 -1.051318843e+00 1.088080182e+01 1.088080182e+01 1.82 5.271439330e-01 5.271439330e-01 5.992773199e+00 5.992773199e+00 -1.272500792e+00 -1.272500792e+00 9.687750092e+00 9.687750092e+00 1.84 1.194761775e-01 1.194761775e-01 5.115952027e+00 5.115952027e+00 -1.474407295e+00 -1.474407295e+00 8.575162277e+00 8.575162277e+00 1.86 -2.565118069e-01 -2.565118069e-01 4.302116103e+00 4.302116103e+00 -1.658277768e+00 -1.658277768e+00 7.538234824e+00 7.538234824e+00 1.88 -6.028072358e-01 -6.028072358e-01 3.547336043e+00 3.547336043e+00 -1.825281820e+00 -1.825281820e+00 6.572435316e+00 6.572435316e+00 1.90 -9.212804945e-01 -9.212804945e-01 2.847914397e+00 2.847914397e+00 -1.976522999e+00 -1.976522999e+00 5.673487712e+00 5.673487712e+00 1.92 -1.213691893e+00 -1.213691893e+00 2.200372402e+00 2.200372402e+00 -2.113042333e+00 -2.113042333e+00 4.837358375e+00 4.837358375e+00 1.94 -1.481698024e+00 -1.481698024e+00 1.601437465e+00 1.601437465e+00 -2.235821691e+00 -2.235821691e+00 4.060242847e+00 4.060242847e+00 1.96 -1.726857756e+00 -1.726857756e+00 1.048031351e+00 1.048031351e+00 -2.345786963e+00 -2.345786963e+00 3.338553314e+00 3.338553314e+00 1.98 -1.950637870e+00 -1.950637870e+00 5.372590350e-01 5.372590350e-01 -2.443811066e+00 -2.443811066e+00 2.668906749e+00 2.668906749e+00 2.00 -2.154418375e+00 -2.154418375e+00 6.639816507e-02 6.639816507e-02 -2.530716805e+00 -2.530716805e+00 2.048113671e+00 2.048113671e+00 2.02 -2.339497513e+00 -2.339497513e+00 -3.671108653e-01 -3.671108653e-01 -2.607279571e+00 -2.607279571e+00 1.473167524e+00 1.473167524e+00 2.04 -2.507096474e+00 -2.507096474e+00 -7.656743052e-01 -7.656743052e-01 -2.674229893e+00 -2.674229893e+00 9.412345952e-01 9.412345952e-01 2.06 -2.658363835e+00 -2.658363835e+00 -1.131553893e+00 -1.131553893e+00 -2.732255863e+00 -2.732255863e+00 4.496444936e-01 4.496444936e-01 2.08 -2.794379752e+00 -2.794379752e+00 -1.466875215e+00 -1.466875215e+00 -2.782005418e+00 -2.782005418e+00 -4.118874143e-03 -4.118874143e-03 2.10 -2.916159900e+00 -2.916159900e+00 -1.773635589e+00 -1.773635589e+00 -2.824088505e+00 -2.824088505e+00 -4.224258399e-01 -4.224258399e-01 2.12 -3.024659188e+00 -3.024659188e+00 -2.053711505e+00 -2.053711505e+00 -2.859079114e+00 -2.859079114e+00 -8.075090569e-01 -8.075090569e-01 2.14 -3.120775269e+00 -3.120775269e+00 -2.308865645e+00 -2.308865645e+00 -2.887517209e+00 -2.887517209e+00 -1.161471146e+00 -1.161471146e+00 2.16 -3.205351836e+00 -3.205351836e+00 -2.540753502e+00 -2.540753502e+00 -2.909910528e+00 -2.909910528e+00 -1.486291928e+00 -1.486291928e+00 2.18 -3.279181738e+00 -3.279181738e+00 -2.750929638e+00 -2.750929638e+00 -2.926736291e+00 -2.926736291e+00 -1.783835278e+00 -1.783835278e+00 2.20 -3.343009912e+00 -3.343009912e+00 -2.940853569e+00 -2.940853569e+00 -2.938442789e+00 -2.938442789e+00 -2.055855594e+00 -2.055855594e+00 2.22 -3.397536151e+00 -3.397536151e+00 -3.111895333e+00 -3.111895333e+00 -2.945450871e+00 -2.945450871e+00 -2.304003932e+00 -2.304003932e+00 2.24 -3.443417710e+00 -3.443417710e+00 -3.265340727e+00 -3.265340727e+00 -2.948155330e+00 -2.948155330e+00 -2.529833797e+00 -2.529833797e+00 2.26 -3.481271764e+00 -3.481271764e+00 -3.402396261e+00 -3.402396261e+00 -2.946926187e+00 -2.946926187e+00 -2.734806631e+00 -2.734806631e+00 2.28 -3.511677731e+00 -3.511677731e+00 -3.524193815e+00 -3.524193815e+00 -2.942109874e+00 -2.942109874e+00 -2.920296994e+00 -2.920296994e+00 2.30 -3.535179452e+00 -3.535179452e+00 -3.631795043e+00 -3.631795043e+00 -2.934030320e+00 -2.934030320e+00 -3.087597471e+00 -3.087597471e+00 2.32 -3.552287257e+00 -3.552287257e+00 -3.726195518e+00 -3.726195518e+00 -2.922989940e+00 -2.922989940e+00 -3.237923306e+00 -3.237923306e+00 2.34 -3.563479905e+00 -3.563479905e+00 -3.808328641e+00 -3.808328641e+00 -2.909270532e+00 -2.909270532e+00 -3.372416790e+00 -3.372416790e+00 2.36 -3.569206421e+00 -3.569206421e+00 -3.879069329e+00 -3.879069329e+00 -2.893134082e+00 -2.893134082e+00 -3.492151404e+00 -3.492151404e+00 2.38 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