# 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 = CsIdK2 # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 1.048306008e+06 1.048306008e+06 1.42 nan nan 1.44 nan nan 1.46 nan nan 1.48 4.796544242e+05 4.796544242e+05 1.50 3.970592201e+05 3.970592201e+05 1.52 3.294928499e+05 3.294928499e+05 1.54 2.740760955e+05 2.740760955e+05 1.56 2.285087392e+05 2.285087392e+05 1.58 1.909473624e+05 1.909473624e+05 1.60 1.599107817e+05 1.599107817e+05 1.62 1.342054037e+05 1.342054037e+05 1.64 1.128667526e+05 1.128667526e+05 1.66 9.511356977e+04 9.511356977e+04 1.68 8.031130839e+04 8.031130839e+04 1.70 6.794333933e+04 6.794333933e+04 1.72 5.758800768e+04 5.758800768e+04 1.74 4.890033232e+04 4.890033232e+04 1.76 4.159744016e+04 4.159744016e+04 1.78 3.544683430e+04 3.544683430e+04 1.80 3.025699851e+04 3.025699851e+04 1.82 2.586986444e+04 2.586986444e+04 1.84 2.215467393e+04 2.215467393e+04 1.86 1.900301533e+04 1.900301533e+04 1.88 1.632486364e+04 1.632486364e+04 1.90 1.404529438e+04 1.404529438e+04 1.92 1.210183272e+04 1.210183272e+04 1.94 1.044228821e+04 1.044228821e+04 1.96 9.022972757e+03 9.022972757e+03 1.98 7.807264274e+03 7.807264274e+03 2.00 6.764416238e+03 6.764416238e+03 2.02 5.868549111e+03 5.868549111e+03 2.04 5.097854120e+03 5.097854120e+03 2.06 4.433913016e+03 4.433913016e+03 2.08 3.861158191e+03 3.861158191e+03 2.10 3.366408787e+03 3.366408787e+03 2.12 2.938479608e+03 2.938479608e+03 2.14 2.567874497e+03 2.567874497e+03 2.16 2.246514015e+03 2.246514015e+03 2.18 1.967506216e+03 1.967506216e+03 2.20 1.724974603e+03 1.724974603e+03 2.22 1.513904627e+03 1.513904627e+03 2.24 1.330002071e+03 1.330002071e+03 2.26 1.169586508e+03 1.169586508e+03 2.28 1.029502062e+03 1.029502062e+03 2.30 9.070375115e+02 9.070375115e+02 2.32 7.998618418e+02 7.998618418e+02 2.34 7.059671922e+02 7.059671922e+02 2.36 6.236218332e+02 6.236218332e+02 2.38 5.513317555e+02 5.513317555e+02 2.40 4.878058839e+02 4.878058839e+02 2.42 4.319271977e+02 4.319271977e+02 2.44 3.827280447e+02 3.827280447e+02 2.46 3.393694817e+02 3.393694817e+02 2.48 3.011232036e+02 3.011232036e+02 2.50 2.673545257e+02 2.673545257e+02 2.52 2.375142855e+02 2.375142855e+02 2.54 2.111234707e+02 2.111234707e+02 2.56 1.877634694e+02 1.877634694e+02 2.58 1.670690699e+02 1.670690699e+02 2.60 1.487213981e+02 1.487213981e+02 2.62 1.324416438e+02 1.324416438e+02 2.64 1.179858608e+02 1.179858608e+02 2.66 1.051398702e+02 1.051398702e+02 2.68 9.371631028e+01 9.371631028e+01 2.70 8.355036389e+01 8.355036389e+01 2.72 7.449626524e+01 7.449626524e+01 2.74 6.642785494e+01 6.642785494e+01 2.76 5.923311048e+01 5.923311048e+01 2.78 5.281344165e+01 5.281344165e+01 2.80 4.708189549e+01 4.708189549e+01 2.82 4.196141103e+01 4.196141103e+01 2.84 3.738410258e+01 3.738410258e+01 2.86 3.329030649e+01 3.329030649e+01 2.88 2.962717486e+01 2.962717486e+01 2.90 2.634754494e+01 2.634754494e+01 2.92 2.340982750e+01 2.340982750e+01 2.94 2.077717589e+01 2.077717589e+01 2.96 1.841690719e+01 1.841690719e+01 2.98 1.630001161e+01 1.630001161e+01 3.00 1.439996731e+01 1.439996731e+01 3.02 1.269462488e+01 1.269462488e+01 3.04 1.116374945e+01 1.116374945e+01 3.06 9.789167679e+00 9.789167679e+00 3.08 8.554706807e+00 8.554706807e+00 3.10 7.446023865e+00 7.446023865e+00 3.12 6.450254862e+00 6.450254862e+00 3.14 5.555930781e+00 5.555930781e+00 3.16 4.752808742e+00 4.752808742e+00 3.18 4.031685098e+00 4.031685098e+00 3.20 3.384251769e+00 3.384251769e+00 3.22 2.803345862e+00 2.803345862e+00 3.24 2.282453580e+00 2.282453580e+00 3.26 1.815680755e+00 1.815680755e+00 3.28 1.397739744e+00 1.397739744e+00 3.30 1.023884004e+00 1.023884004e+00 3.32 6.898182222e-01 6.898182222e-01 3.34 3.917108537e-01 3.917108537e-01 3.36 1.261425639e-01 1.261425639e-01 3.38 -1.100009811e-01 -1.100009811e-01 3.40 -3.195282662e-01 -3.195282662e-01 3.42 -5.049739089e-01 -5.049739089e-01 3.44 -6.686285184e-01 -6.686285184e-01 3.46 -8.125636215e-01 -8.125636215e-01 3.48 -9.387445513e-01 -9.387445513e-01 3.50 -1.048846232e+00 -1.048846232e+00 3.52 -1.144289437e+00 -1.144289437e+00 3.54 -1.226558506e+00 -1.226558506e+00 3.56 -1.296872639e+00 -1.296872639e+00 3.58 -1.356367615e+00 -1.356367615e+00 3.60 -1.406102541e+00 -1.406102541e+00 3.62 -1.447040823e+00 -1.447040823e+00 3.64 -1.480076879e+00 -1.480076879e+00 3.66 -1.506002219e+00 -1.506002219e+00 3.68 -1.525528036e+00 -1.525528036e+00 3.70 -1.539317849e+00 -1.539317849e+00 3.72 -1.547976123e+00 -1.547976123e+00 3.74 -1.552053419e+00 -1.552053419e+00 3.76 -1.552050984e+00 -1.552050984e+00 3.78 -1.548424882e+00 -1.548424882e+00 3.80 -1.541614871e+00 -1.541614871e+00 3.82 -1.531981983e+00 -1.531981983e+00 3.84 -1.519880251e+00 -1.519880251e+00 3.86 -1.505587680e+00 -1.505587680e+00 3.88 -1.489381480e+00 -1.489381480e+00 3.90 -1.471515507e+00 -1.471515507e+00 3.92 -1.452218098e+00 -1.452218098e+00 3.94 -1.431694074e+00 -1.431694074e+00 3.96 -1.410126729e+00 -1.410126729e+00 3.98 -1.387680073e+00 -1.387680073e+00 4.00 -1.364499932e+00 -1.364499932e+00 4.02 -1.340786951e+00 -1.340786951e+00 4.04 -1.316581831e+00 -1.316581831e+00 4.06 -1.291975492e+00 -1.291975492e+00 4.08 -1.267060738e+00 -1.267060738e+00 4.10 -1.241917569e+00 -1.241917569e+00 4.12 -1.216616161e+00 -1.216616161e+00 4.14 -1.191218072e+00 -1.191218072e+00 4.16 -1.165777257e+00 -1.165777257e+00 4.18 -1.140340986e+00 -1.140340986e+00 4.20 -1.114950683e+00 -1.114950683e+00 4.22 -1.089642678e+00 -1.089642678e+00 4.24 -1.064448882e+00 -1.064448882e+00 4.26 -1.039397387e+00 -1.039397387e+00 4.28 -1.014512987e+00 -1.014512987e+00 4.30 -9.898176368e-01 -9.898176368e-01 4.32 -9.653443825e-01 -9.653443825e-01 4.34 -9.411944165e-01 -9.411944165e-01 4.36 -9.172639543e-01 -9.172639543e-01 4.38 -8.935704000e-01 -8.935704000e-01 4.40 -8.701293594e-01 -8.701293594e-01 4.42 -8.469547921e-01 -8.469547921e-01 4.44 -8.240591895e-01 -8.240591895e-01 4.46 -8.014537264e-01 -8.014537264e-01 4.48 -7.791483883e-01 -7.791483883e-01 4.50 -7.572387836e-01 -7.572387836e-01 4.52 -7.356579742e-01 -7.356579742e-01 4.54 -7.143793480e-01 -7.143793480e-01 4.56 -6.934128555e-01 -6.934128555e-01 4.58 -6.727671068e-01 -6.727671068e-01 4.60 -6.524494911e-01 -6.524494911e-01 4.62 -6.324662868e-01 -6.324662868e-01 4.64 -6.128227656e-01 -6.128227656e-01 4.66 -5.935232190e-01 -5.935232190e-01 4.68 -5.745707019e-01 -5.745707019e-01 4.70 -5.559686450e-01 -5.559686450e-01 4.72 -5.377191755e-01 -5.377191755e-01 4.74 -5.198238286e-01 -5.198238286e-01 4.76 -5.022836118e-01 -5.022836118e-01 4.78 -4.850990641e-01 -4.850990641e-01 4.80 -4.682703098e-01 -4.682703098e-01 4.82 -4.517971036e-01 -4.517971036e-01 4.84 -4.356787666e-01 -4.356787666e-01 4.86 -4.199145859e-01 -4.199145859e-01 4.88 -4.045034658e-01 -4.045034658e-01 4.90 -3.894440944e-01 -3.894440944e-01 4.92 -3.747349698e-01 -3.747349698e-01 4.94 -3.603744240e-01 -3.603744240e-01 4.96 -3.463601292e-01 -3.463601292e-01 4.98 -3.326888187e-01 -3.326888187e-01 5.00 -3.193627461e-01 -3.193627461e-01 5.02 -3.063771154e-01 -3.063771154e-01 5.04 -2.937296875e-01 -2.937296875e-01 5.06 -2.814181274e-01 -2.814181274e-01 5.08 -2.694400080e-01 -2.694400080e-01 5.10 -2.577928119e-01 -2.577928119e-01 5.12 -2.464739318e-01 -2.464739318e-01 5.14 -2.354806685e-01 -2.354806685e-01 5.16 -2.248102289e-01 -2.248102289e-01 5.18 -2.144603987e-01 -2.144603987e-01 5.20 -2.044277021e-01 -2.044277021e-01 5.22 -1.947086612e-01 -1.947086612e-01 5.24 -1.853000855e-01 -1.853000855e-01 5.26 -1.761986624e-01 -1.761986624e-01 5.28 -1.674009508e-01 -1.674009508e-01 5.30 -1.589033759e-01 -1.589033759e-01 5.32 -1.507022232e-01 -1.507022232e-01 5.34 -1.427936333e-01 -1.427936333e-01 5.36 -1.351735977e-01 -1.351735977e-01 5.38 -1.278379541e-01 -1.278379541e-01 5.40 -1.207823835e-01 -1.207823835e-01 5.42 -1.140024078e-01 -1.140024078e-01 5.44 -1.074933882e-01 -1.074933882e-01 5.46 -1.012505249e-01 -1.012505249e-01 5.48 -9.526885787e-02 -9.526885787e-02 5.50 -8.954326842e-02 -8.954326842e-02 5.52 -8.406848251e-02 -8.406848251e-02 5.54 -7.883907480e-02 -7.883907480e-02 5.56 -7.384947411e-02 -7.384947411e-02 5.58 -6.909396994e-02 -6.909396994e-02 5.60 -6.456672026e-02 -6.456672026e-02 5.62 -6.026176035e-02 -6.026176035e-02 5.64 -5.617301264e-02 -5.617301264e-02 5.66 -5.229429763e-02 -5.229429763e-02 5.68 -4.861934566e-02 -4.861934566e-02 5.70 -4.514180950e-02 -4.514180950e-02 5.72 -4.185527766e-02 -4.185527766e-02 5.74 -3.876182179e-02 -3.876182179e-02 5.76 -3.586357445e-02 -3.586357445e-02 5.78 -3.313328902e-02 -3.313328902e-02 5.80 -3.056483096e-02 -3.056483096e-02 5.82 -2.815203757e-02 -2.815203757e-02 5.84 -2.588873614e-02 -2.588873614e-02 5.86 -2.376876185e-02 -2.376876185e-02 5.88 -2.178597521e-02 -2.178597521e-02 5.90 -1.993427899e-02 -1.993427899e-02 5.92 -1.820763456e-02 -1.820763456e-02 5.94 -1.660007749e-02 -1.660007749e-02 5.96 -1.510573230e-02 -1.510573230e-02 5.98 -1.371882642e-02 -1.371882642e-02 6.00 -1.243370310e-02 -1.243370310e-02