# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Cl2NaRb # 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 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 1.960365720e+06 1.960365720e+06 1.32 nan nan 1.34 1.231784980e+06 1.231784980e+06 1.36 9.814630327e+05 9.814630327e+05 1.38 7.845978109e+05 7.845978109e+05 1.40 6.292344813e+05 6.292344813e+05 1.42 5.062087666e+05 5.062087666e+05 1.44 4.084697423e+05 4.084697423e+05 1.46 3.305722148e+05 3.305722148e+05 1.48 2.682952612e+05 2.682952612e+05 1.50 2.183562772e+05 2.183562772e+05 1.52 1.781931631e+05 1.781931631e+05 1.54 1.457999189e+05 1.457999189e+05 1.56 1.196007581e+05 1.196007581e+05 1.58 9.835372857e+04 9.835372857e+04 1.60 8.107725909e+04 8.107725909e+04 1.62 6.699326033e+04 6.699326033e+04 1.64 5.548301760e+04 5.548301760e+04 1.66 4.605314333e+04 4.605314333e+04 1.68 3.830922293e+04 3.830922293e+04 1.70 3.193511209e+04 3.193511209e+04 1.72 2.667660520e+04 2.667660520e+04 1.74 2.232884792e+04 2.232884792e+04 1.76 1.872630684e+04 1.872630684e+04 1.78 1.573496889e+04 1.573496889e+04 1.80 1.324605999e+04 1.324605999e+04 1.82 1.117099782e+04 1.117099782e+04 1.84 9.437578998e+03 9.437578998e+03 1.86 7.986809965e+03 7.986809965e+03 1.88 6.770324882e+03 6.770324882e+03 1.90 5.748437524e+03 5.748437524e+03 1.92 4.888475235e+03 4.888475235e+03 1.94 4.163524827e+03 4.163524827e+03 1.96 3.551351867e+03 3.551351867e+03 1.98 3.033555645e+03 3.033555645e+03 2.00 2.594879513e+03 2.594879513e+03 2.02 2.222674403e+03 2.222674403e+03 2.04 1.906358248e+03 1.906358248e+03 2.06 1.637128060e+03 1.637128060e+03 2.08 1.407637351e+03 1.407637351e+03 2.10 1.211737275e+03 1.211737275e+03 2.12 1.044276499e+03 1.044276499e+03 2.14 9.009295079e+02 9.009295079e+02 2.16 7.780629229e+02 7.780629229e+02 2.18 6.726156720e+02 6.726156720e+02 2.20 5.819960492e+02 5.819960492e+02 2.22 5.040204329e+02 5.040204329e+02 2.24 4.368463738e+02 4.368463738e+02 2.26 3.789063120e+02 3.789063120e+02 2.28 3.288708150e+02 3.288708150e+02 2.30 2.856126729e+02 2.856126729e+02 2.32 2.481730228e+02 2.481730228e+02 2.34 2.157330988e+02 2.157330988e+02 2.36 1.875996126e+02 1.875996126e+02 2.38 1.631752402e+02 1.631752402e+02 2.40 1.419499013e+02 1.419499013e+02 2.42 1.234875613e+02 1.234875613e+02 2.44 1.074143804e+02 1.074143804e+02 2.46 9.340944241e+01 9.340944241e+01 2.48 8.119679104e+01 8.119679104e+01 2.50 7.053905026e+01 7.053905026e+01 2.52 6.123195084e+01 6.123195084e+01 2.54 5.309944461e+01 5.309944461e+01 2.56 4.598770531e+01 4.598770531e+01 2.58 3.976590200e+01 3.976590200e+01 2.60 3.432058067e+01 3.432058067e+01 2.62 2.955514271e+01 2.955514271e+01 2.64 2.538110383e+01 2.538110383e+01 2.66 2.172402428e+01 2.172402428e+01 2.68 1.851910034e+01 1.851910034e+01 2.70 1.571021894e+01 1.571021894e+01 2.72 1.324847979e+01 1.324847979e+01 2.74 1.109112909e+01 1.109112909e+01 2.76 9.200849152e+00 9.200849152e+00 2.78 7.545035884e+00 7.545035884e+00 2.80 6.095172737e+00 6.095172737e+00 2.82 4.826278958e+00 4.826278958e+00 2.84 3.716546221e+00 3.716546221e+00 2.86 2.746548184e+00 2.746548184e+00 2.88 1.899808585e+00 1.899808585e+00 2.90 1.161635593e+00 1.161635593e+00 2.92 5.190869170e-01 5.190869170e-01 2.94 -3.906164055e-02 -3.906164055e-02 2.96 -5.229219909e-01 -5.229219909e-01 2.98 -9.409121087e-01 -9.409121087e-01 3.00 -1.301244689e+00 -1.301244689e+00 3.02 -1.610452235e+00 -1.610452235e+00 3.04 -1.874328555e+00 -1.874328555e+00 3.06 -2.098244542e+00 -2.098244542e+00 3.08 -2.286783694e+00 -2.286783694e+00 3.10 -2.443961205e+00 -2.443961205e+00 3.12 -2.573317269e+00 -2.573317269e+00 3.14 -2.677978596e+00 -2.677978596e+00 3.16 -2.760712401e+00 -2.760712401e+00 3.18 -2.823992961e+00 -2.823992961e+00 3.20 -2.870003699e+00 -2.870003699e+00 3.22 -2.900663281e+00 -2.900663281e+00 3.24 -2.917718979e+00 -2.917718979e+00 3.26 -2.922769226e+00 -2.922769226e+00 3.28 -2.917204967e+00 -2.917204967e+00 3.30 -2.902622717e+00 -2.902622717e+00 3.32 -2.879848734e+00 -2.879848734e+00 3.34 -2.849852714e+00 -2.849852714e+00 3.36 -2.813618199e+00 -2.813618199e+00 3.38 -2.772040668e+00 -2.772040668e+00 3.40 -2.725936031e+00 -2.725936031e+00 3.42 -2.676047666e+00 -2.676047666e+00 3.44 -2.623052229e+00 -2.623052229e+00 3.46 -2.567634455e+00 -2.567634455e+00 3.48 -2.510294071e+00 -2.510294071e+00 3.50 -2.451509274e+00 -2.451509274e+00 3.52 -2.391737355e+00 -2.391737355e+00 3.54 -2.331349588e+00 -2.331349588e+00 3.56 -2.270717768e+00 -2.270717768e+00 3.58 -2.210169534e+00 -2.210169534e+00 3.60 -2.149976543e+00 -2.149976543e+00 3.62 -2.090371535e+00 -2.090371535e+00 3.64 -2.031551010e+00 -2.031551010e+00 3.66 -1.973677999e+00 -1.973677999e+00 3.68 -1.916884893e+00 -1.916884893e+00 3.70 -1.861276339e+00 -1.861276339e+00 3.72 -1.806932138e+00 -1.806932138e+00 3.74 -1.753910113e+00 -1.753910113e+00 3.76 -1.702248918e+00 -1.702248918e+00 3.78 -1.651967222e+00 -1.651967222e+00 3.80 -1.603073642e+00 -1.603073642e+00 3.82 -1.555569061e+00 -1.555569061e+00 3.84 -1.509440464e+00 -1.509440464e+00 3.86 -1.464667304e+00 -1.464667304e+00 3.88 -1.421222415e+00 -1.421222415e+00 3.90 -1.379074769e+00 -1.379074769e+00 3.92 -1.338191550e+00 -1.338191550e+00 3.94 -1.298536431e+00 -1.298536431e+00 3.96 -1.260082966e+00 -1.260082966e+00 3.98 -1.222830209e+00 -1.222830209e+00 4.00 -1.186682267e+00 -1.186682267e+00 4.02 -1.151597921e+00 -1.151597921e+00 4.04 -1.118001257e+00 -1.118001257e+00 4.06 -1.085354073e+00 -1.085354073e+00 4.08 -1.053560900e+00 -1.053560900e+00 4.10 -1.022603543e+00 -1.022603543e+00 4.12 -9.924612107e-01 -9.924612107e-01 4.14 -9.631108742e-01 -9.631108742e-01 4.16 -9.345276147e-01 -9.345276147e-01 4.18 -9.066849586e-01 -9.066849586e-01 4.20 -8.795551991e-01 -8.795551991e-01 4.22 -8.531097046e-01 -8.531097046e-01 4.24 -8.273192167e-01 -8.273192167e-01 4.26 -8.021541345e-01 -8.021541345e-01 4.28 -7.775847891e-01 -7.775847891e-01 4.30 -7.535817060e-01 -7.535817060e-01 4.32 -7.301158563e-01 -7.301158563e-01 4.34 -7.071588967e-01 -7.071588967e-01 4.36 -6.846833982e-01 -6.846833982e-01 4.38 -6.626630621e-01 -6.626630621e-01 4.40 -6.410729230e-01 -6.410729230e-01 4.42 -6.198895380e-01 -6.198895380e-01 4.44 -5.990911599e-01 -5.990911599e-01 4.46 -5.786578943e-01 -5.786578943e-01 4.48 -5.585718373e-01 -5.585718373e-01 4.50 -5.388644192e-01 -5.388644192e-01 4.52 -5.194820925e-01 -5.194820925e-01 4.54 -5.003950771e-01 -5.003950771e-01 4.56 -4.815956535e-01 -4.815956535e-01 4.58 -4.630793248e-01 -4.630793248e-01 4.60 -4.448431160e-01 -4.448431160e-01 4.62 -4.268857679e-01 -4.268857679e-01 4.64 -4.092057497e-01 -4.092057497e-01 4.66 -3.918119473e-01 -3.918119473e-01 4.68 -3.747069094e-01 -3.747069094e-01 4.70 -3.578974109e-01 -3.578974109e-01 4.72 -3.413918223e-01 -3.413918223e-01 4.74 -3.251999253e-01 -3.251999253e-01 4.76 -3.093327068e-01 -3.093327068e-01 4.78 -2.938021345e-01 -2.938021345e-01 4.80 -2.786209175e-01 -2.786209175e-01 4.82 -2.638022567e-01 -2.638022567e-01 4.84 -2.493595884e-01 -2.493595884e-01 4.86 -2.353063268e-01 -2.353063268e-01 4.88 -2.217176265e-01 -2.217176265e-01 4.90 -2.086710078e-01 -2.086710078e-01 4.92 -1.960262591e-01 -1.960262591e-01 4.94 -1.837969317e-01 -1.837969317e-01 4.96 -1.719946810e-01 -1.719946810e-01 4.98 -1.606304412e-01 -1.606304412e-01 5.00 -1.497131586e-01 -1.497131586e-01 5.02 -1.392498025e-01 -1.392498025e-01 5.04 -1.292454229e-01 -1.292454229e-01 5.06 -1.197030967e-01 -1.197030967e-01 5.08 -1.106239016e-01 -1.106239016e-01 5.10 -1.020069196e-01 -1.020069196e-01 5.12 -9.384926756e-02 -9.384926756e-02 5.14 -8.614615337e-02 -8.614615337e-02 5.16 -7.889095709e-02 -7.889095709e-02 5.18 -7.207533302e-02 -7.207533302e-02 5.20 -6.568933095e-02 -6.568933095e-02 5.22 -5.972153345e-02 -5.972153345e-02 5.24 -5.415920586e-02 -5.415920586e-02 5.26 -4.898845609e-02 -4.898845609e-02 5.28 -4.419440076e-02 -4.419440076e-02 5.30 -3.976133471e-02 -3.976133471e-02 5.32 -3.567290084e-02 -3.567290084e-02 5.34 -3.191225751e-02 -3.191225751e-02 5.36 -2.846224094e-02 -2.846224094e-02 5.38 -2.530552044e-02 -2.530552044e-02 5.40 -2.242474449e-02 -2.242474449e-02 5.42 -1.980267611e-02 -1.980267611e-02 5.44 -1.742231628e-02 -1.742231628e-02 5.46 -1.526701454e-02 -1.526701454e-02 5.48 -1.332056613e-02 -1.332056613e-02 5.50 -1.156729553e-02 -1.156729553e-02 5.52 -9.992126307e-03 -9.992126307e-03 5.54 -8.580637650e-03 -8.580637650e-03 5.56 -7.319108016e-03 -7.319108016e-03 5.58 -6.194546658e-03 -6.194546658e-03 5.60 -5.194713827e-03 -5.194713827e-03 5.62 -4.308130620e-03 -4.308130620e-03 5.64 -3.524079511e-03 -3.524079511e-03 5.66 -2.832596644e-03 -2.832596644e-03 5.68 -2.224456997e-03 -2.224456997e-03 5.70 -1.824205273e-03 -1.824205273e-03 5.72 -1.572913162e-03 -1.572913162e-03 5.74 -1.347270154e-03 -1.347270154e-03 5.76 -1.145147896e-03 -1.145147896e-03 5.78 -9.645440706e-04 -9.645440706e-04 5.80 -8.035806900e-04 -8.035806900e-04 5.82 -6.605016649e-04 -6.605016649e-04 5.84 -5.336697422e-04 -5.336697422e-04 5.86 -4.215629027e-04 -4.215629027e-04 5.88 -3.227703083e-04 -3.227703083e-04 5.90 -2.359878793e-04 -2.359878793e-04 5.92 -1.600135844e-04 -1.600135844e-04 5.94 -9.374251384e-05 -9.374251384e-05 5.96 -3.616180670e-05 -3.616180670e-05 5.98 -1.104097019e-05 -1.104097019e-05 6.00 -1.012024354e-05 -1.012024354e-05