# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1 # composition = CrFeW2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 1.857803537e+03 1.857803537e+03 0.98 1.722564290e+03 1.722564290e+03 1.00 1.598519603e+03 1.598519603e+03 1.02 1.484367824e+03 1.484367824e+03 1.04 1.378948345e+03 1.378948345e+03 1.06 1.281208514e+03 1.281208514e+03 1.08 1.190375258e+03 1.190375258e+03 1.10 1.105841951e+03 1.105841951e+03 1.12 1.027133456e+03 1.027133456e+03 1.14 9.538442969e+02 9.538442969e+02 1.16 8.855883134e+02 8.855883134e+02 1.18 8.219512448e+02 8.219512448e+02 1.20 7.626263150e+02 7.626263150e+02 1.22 7.073504691e+02 7.073504691e+02 1.24 6.558728629e+02 6.558728629e+02 1.26 6.079449767e+02 6.079449767e+02 1.28 5.632899568e+02 5.632899568e+02 1.30 5.216524163e+02 5.216524163e+02 1.32 4.828312831e+02 4.828312831e+02 1.34 4.466414277e+02 4.466414277e+02 1.36 4.129003131e+02 4.129003131e+02 1.38 3.814341034e+02 3.814341034e+02 1.40 3.520736841e+02 3.520736841e+02 1.42 3.246526234e+02 3.246526234e+02 1.44 2.990158559e+02 2.990158559e+02 1.46 2.750495266e+02 2.750495266e+02 1.48 2.526573454e+02 2.526573454e+02 1.50 2.317442497e+02 2.317442497e+02 1.52 2.122317039e+02 2.122317039e+02 1.54 1.940498113e+02 1.940498113e+02 1.56 1.771337267e+02 1.771337267e+02 1.58 1.614292562e+02 1.614292562e+02 1.60 1.468836141e+02 1.468836141e+02 1.62 1.334457164e+02 1.334457164e+02 1.64 1.210603758e+02 1.210603758e+02 1.66 1.096566228e+02 1.096566228e+02 1.68 9.917953047e+01 9.917953047e+01 1.70 8.957532455e+01 8.957532455e+01 1.72 8.079096333e+01 8.079096333e+01 1.74 7.277658684e+01 7.277658684e+01 1.76 6.548830248e+01 6.548830248e+01 1.78 5.887442179e+01 5.887442179e+01 1.80 5.287986568e+01 5.287986568e+01 1.82 4.744995522e+01 4.744995522e+01 1.84 4.253142589e+01 4.253142589e+01 1.86 3.807375766e+01 3.807375766e+01 1.88 3.402959015e+01 3.402959015e+01 1.90 3.035980000e+01 3.035980000e+01 1.92 2.702887554e+01 2.702887554e+01 1.94 2.400232899e+01 2.400232899e+01 1.96 2.124614893e+01 2.124614893e+01 1.98 1.872878522e+01 1.872878522e+01 2.00 1.641714054e+01 1.641714054e+01 2.02 1.426874645e+01 1.426874645e+01 2.04 1.226955430e+01 1.226955430e+01 2.06 1.041235524e+01 1.041235524e+01 2.08 8.690424521e+00 8.690424521e+00 2.10 7.097849471e+00 7.097849471e+00 2.12 5.629190893e+00 5.629190893e+00 2.14 4.279269472e+00 4.279269472e+00 2.16 3.043068701e+00 3.043068701e+00 2.18 1.915556954e+00 1.915556954e+00 2.20 8.915388544e-01 8.915388544e-01 2.22 -3.348998524e-02 -3.348998524e-02 2.24 -8.645894448e-01 -8.645894448e-01 2.26 -1.608342051e+00 -1.608342051e+00 2.28 -2.271094304e+00 -2.271094304e+00 2.30 -2.859231068e+00 -2.859231068e+00 2.32 -3.379529500e+00 -3.379529500e+00 2.34 -3.838550478e+00 -3.838550478e+00 2.36 -4.242472381e+00 -4.242472381e+00 2.38 -4.597332035e+00 -4.597332035e+00 2.40 -4.908844201e+00 -4.908844201e+00 2.42 -5.182236956e+00 -5.182236956e+00 2.44 -5.421959473e+00 -5.421959473e+00 2.46 -5.631003349e+00 -5.631003349e+00 2.48 -5.811421707e+00 -5.811421707e+00 2.50 -5.965171885e+00 -5.965171885e+00 2.52 -6.094142763e+00 -6.094142763e+00 2.54 -6.200170702e+00 -6.200170702e+00 2.56 -6.285028242e+00 -6.285028242e+00 2.58 -6.350411773e+00 -6.350411773e+00 2.60 -6.397920118e+00 -6.397920118e+00 2.62 -6.429092245e+00 -6.429092245e+00 2.64 -6.445616507e+00 -6.445616507e+00 2.66 -6.449197288e+00 -6.449197288e+00 2.68 -6.441477335e+00 -6.441477335e+00 2.70 -6.423949838e+00 -6.423949838e+00 2.72 -6.396434560e+00 -6.396434560e+00 2.74 -6.359620425e+00 -6.359620425e+00 2.76 -6.314658954e+00 -6.314658954e+00 2.78 -6.261860629e+00 -6.261860629e+00 2.80 -6.201070509e+00 -6.201070509e+00 2.82 -6.132268830e+00 -6.132268830e+00 2.84 -6.059278342e+00 -6.059278342e+00 2.86 -5.983973643e+00 -5.983973643e+00 2.88 -5.906704551e+00 -5.906704551e+00 2.90 -5.827553177e+00 -5.827553177e+00 2.92 -5.746559378e+00 -5.746559378e+00 2.94 -5.663732549e+00 -5.663732549e+00 2.96 -5.579071341e+00 -5.579071341e+00 2.98 -5.492572877e+00 -5.492572877e+00 3.00 -5.404232870e+00 -5.404232870e+00 3.02 -5.314045732e+00 -5.314045732e+00 3.04 -5.222004683e+00 -5.222004683e+00 3.06 -5.128101850e+00 -5.128101850e+00 3.08 -5.032328375e+00 -5.032328375e+00 3.10 -4.934674508e+00 -4.934674508e+00 3.12 -4.835129759e+00 -4.835129759e+00 3.14 -4.733715093e+00 -4.733715093e+00 3.16 -4.630539690e+00 -4.630539690e+00 3.18 -4.525727468e+00 -4.525727468e+00 3.20 -4.419401984e+00 -4.419401984e+00 3.22 -4.311686493e+00 -4.311686493e+00 3.24 -4.202703811e+00 -4.202703811e+00 3.26 -4.092575417e+00 -4.092575417e+00 3.28 -3.981422153e+00 -3.981422153e+00 3.30 -3.869369114e+00 -3.869369114e+00 3.32 -3.756575697e+00 -3.756575697e+00 3.34 -3.643221158e+00 -3.643221158e+00 3.36 -3.529485847e+00 -3.529485847e+00 3.38 -3.415551268e+00 -3.415551268e+00 3.40 -3.301600425e+00 -3.301600425e+00 3.42 -3.187818223e+00 -3.187818223e+00 3.44 -3.074391964e+00 -3.074391964e+00 3.46 -2.961511954e+00 -2.961511954e+00 3.48 -2.849372240e+00 -2.849372240e+00 3.50 -2.738170076e+00 -2.738170076e+00 3.52 -2.628074623e+00 -2.628074623e+00 3.54 -2.519228440e+00 -2.519228440e+00 3.56 -2.411781855e+00 -2.411781855e+00 3.58 -2.305879575e+00 -2.305879575e+00 3.60 -2.201663429e+00 -2.201663429e+00 3.62 -2.099294311e+00 -2.099294311e+00 3.64 -1.998949179e+00 -1.998949179e+00 3.66 -1.900843028e+00 -1.900843028e+00 3.68 -1.805240535e+00 -1.805240535e+00 3.70 -1.712467737e+00 -1.712467737e+00 3.72 -1.622928549e+00 -1.622928549e+00 3.74 -1.537088781e+00 -1.537088781e+00 3.76 -1.455474418e+00 -1.455474418e+00 3.78 -1.378760597e+00 -1.378760597e+00 3.80 -1.307786047e+00 -1.307786047e+00 3.82 -1.242924750e+00 -1.242924750e+00 3.84 -1.180502365e+00 -1.180502365e+00 3.86 -1.119643917e+00 -1.119643917e+00 3.88 -1.060223039e+00 -1.060223039e+00 3.90 -1.002029945e+00 -1.002029945e+00 3.92 -9.444213616e-01 -9.444213616e-01 3.94 -8.885379027e-01 -8.885379027e-01 3.96 -8.383917863e-01 -8.383917863e-01 3.98 -7.851759440e-01 -7.851759440e-01 4.00 -7.213056655e-01 -7.213056655e-01 4.02 -6.503882951e-01 -6.503882951e-01 4.04 -5.831088023e-01 -5.831088023e-01 4.06 -5.244282686e-01 -5.244282686e-01 4.08 -4.752599082e-01 -4.752599082e-01 4.10 -4.347993256e-01 -4.347993256e-01 4.12 -4.015385900e-01 -4.015385900e-01 4.14 -3.716685277e-01 -3.716685277e-01 4.16 -3.437328247e-01 -3.437328247e-01 4.18 -3.169437891e-01 -3.169437891e-01 4.20 -2.905953030e-01 -2.905953030e-01 4.22 -2.641836805e-01 -2.641836805e-01 4.24 -2.377394052e-01 -2.377394052e-01 4.26 -2.115030653e-01 -2.115030653e-01 4.28 -1.857338653e-01 -1.857338653e-01 4.30 -1.609885762e-01 -1.609885762e-01 4.32 -1.383879587e-01 -1.383879587e-01 4.34 -1.110415854e-01 -1.110415854e-01 4.36 -8.506054560e-02 -8.506054560e-02 4.38 -6.749063821e-02 -6.749063821e-02 4.40 -5.880637419e-02 -5.880637419e-02 4.42 -5.439812684e-02 -5.439812684e-02 4.44 -5.000397830e-02 -5.000397830e-02 4.46 -4.565376701e-02 -4.565376701e-02 4.48 -4.136698456e-02 -4.136698456e-02 4.50 -3.715646760e-02 -3.715646760e-02 4.52 -3.306672123e-02 -3.306672123e-02 4.54 -2.916797474e-02 -2.916797474e-02 4.56 -2.550816665e-02 -2.550816665e-02 4.58 -2.211717468e-02 -2.211717468e-02 4.60 -1.901504196e-02 -1.901504196e-02 4.62 -1.620665966e-02 -1.620665966e-02 4.64 -1.369092655e-02 -1.369092655e-02 4.66 -1.145208597e-02 -1.145208597e-02 4.68 -9.473987452e-03 -9.473987452e-03 4.70 -7.740480495e-03 -7.740480495e-03 4.72 -6.235414620e-03 -6.235414620e-03 4.74 -4.942639339e-03 -4.942639339e-03 4.76 -3.846004167e-03 -3.846004167e-03 4.78 -2.929358619e-03 -2.929358619e-03 4.80 -2.176552209e-03 -2.176552209e-03 4.82 -1.571434451e-03 -1.571434451e-03 4.84 -1.097854859e-03 -1.097854859e-03 4.86 -7.396629477e-04 -7.396629477e-04 4.88 -4.807082314e-04 -4.807082314e-04 4.90 -3.048402241e-04 -3.048402241e-04 4.92 -1.959084403e-04 -1.959084403e-04 4.94 -1.377623941e-04 -1.377623941e-04 4.96 -1.142515998e-04 -1.142515998e-04 4.98 -1.092255677e-04 -1.092255677e-04 5.00 -1.088365250e-04 -1.088365250e-04 5.02 -1.088365250e-04 -1.088365250e-04 5.04 -1.088365250e-04 -1.088365250e-04 5.06 -1.088365250e-04 -1.088365250e-04 5.08 -1.088365250e-04 -1.088365250e-04 5.10 -1.088365250e-04 -1.088365250e-04 5.12 -1.088365250e-04 -1.088365250e-04 5.14 -1.088365250e-04 -1.088365250e-04 5.16 -1.088365250e-04 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-1.088365250e-04 -1.088365250e-04 5.70 -1.088365250e-04 -1.088365250e-04 5.72 -1.088365250e-04 -1.088365250e-04 5.74 -1.088365250e-04 -1.088365250e-04 5.76 -1.088365250e-04 -1.088365250e-04 5.78 -1.088365250e-04 -1.088365250e-04 5.80 -1.088365250e-04 -1.088365250e-04 5.82 -1.088365250e-04 -1.088365250e-04 5.84 -1.088365250e-04 -1.088365250e-04 5.86 -1.088365250e-04 -1.088365250e-04 5.88 -1.088365250e-04 -1.088365250e-04 5.90 -1.088365250e-04 -1.088365250e-04 5.92 -1.088365250e-04 -1.088365250e-04 5.94 -1.088365250e-04 -1.088365250e-04 5.96 -1.088365250e-04 -1.088365250e-04 5.98 -1.088365250e-04 -1.088365250e-04 6.00 -1.088365250e-04 -1.088365250e-04