# 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 = BrClK2 # 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 1.702028728e+07 1.702028728e+07 1.34 1.312160114e+07 1.312160114e+07 1.36 1.015481593e+07 1.015481593e+07 1.38 7.888109027e+06 7.888109027e+06 1.40 6.149528102e+06 6.149528102e+06 1.42 4.810974445e+06 4.810974445e+06 1.44 3.776616655e+06 3.776616655e+06 1.46 2.974467505e+06 2.974467505e+06 1.48 2.350236134e+06 2.350236134e+06 1.50 1.862819844e+06 1.862819844e+06 1.52 1.480981740e+06 1.480981740e+06 1.54 1.180896459e+06 1.180896459e+06 1.56 9.443271529e+05 9.443271529e+05 1.58 7.572650242e+05 7.572650242e+05 1.60 6.089133066e+05 6.089133066e+05 1.62 4.909234927e+05 4.909234927e+05 1.64 3.968191797e+05 3.968191797e+05 1.66 3.215601442e+05 3.215601442e+05 1.68 2.612124609e+05 2.612124609e+05 1.70 2.126963840e+05 2.126963840e+05 1.72 1.735937984e+05 1.735937984e+05 1.74 1.420003880e+05 1.420003880e+05 1.76 1.164127628e+05 1.164127628e+05 1.78 9.564065697e+04 9.564065697e+04 1.80 7.873932769e+04 7.873932769e+04 1.82 6.495672473e+04 6.495672473e+04 1.84 5.369286000e+04 5.369286000e+04 1.86 4.446787719e+04 4.446787719e+04 1.88 3.689704245e+04 3.689704245e+04 1.90 3.067119046e+04 3.067119046e+04 1.92 2.554127353e+04 2.554127353e+04 1.94 2.130623724e+04 2.130623724e+04 1.96 1.780335540e+04 1.780335540e+04 1.98 1.490073108e+04 1.490073108e+04 2.00 1.249119167e+04 1.249119167e+04 2.02 1.048750697e+04 1.048750697e+04 2.04 8.818454419e+03 8.818454419e+03 2.06 7.425820167e+03 7.425820167e+03 2.08 6.261957616e+03 6.261957616e+03 2.10 5.287721074e+03 5.287721074e+03 2.12 4.470953223e+03 4.470953223e+03 2.14 3.785169772e+03 3.785169772e+03 2.16 3.208518917e+03 3.208518917e+03 2.18 2.722953677e+03 2.722953677e+03 2.20 2.313499753e+03 2.313499753e+03 2.22 1.967758159e+03 1.967758159e+03 2.24 1.675427923e+03 1.675427923e+03 2.26 1.427945097e+03 1.427945097e+03 2.28 1.218161024e+03 1.218161024e+03 2.30 1.040115991e+03 1.040115991e+03 2.32 8.888291707e+02 8.888291707e+02 2.34 7.601305982e+02 7.601305982e+02 2.36 6.505286604e+02 6.505286604e+02 2.38 5.570895457e+02 5.570895457e+02 2.40 4.773444320e+02 4.773444320e+02 2.42 4.092177916e+02 4.092177916e+02 2.44 3.509602545e+02 3.509602545e+02 2.46 3.010958653e+02 3.010958653e+02 2.48 2.583774829e+02 2.583774829e+02 2.50 2.217549267e+02 2.217549267e+02 2.52 1.903291007e+02 1.903291007e+02 2.54 1.633409624e+02 1.633409624e+02 2.56 1.401470866e+02 1.401470866e+02 2.58 1.202005434e+02 1.202005434e+02 2.60 1.030359048e+02 1.030359048e+02 2.62 8.825888321e+01 8.825888321e+01 2.64 7.552983853e+01 7.552983853e+01 2.66 6.455874921e+01 6.455874921e+01 2.68 5.509904600e+01 5.509904600e+01 2.70 4.693967222e+01 4.693967222e+01 2.72 3.989990696e+01 3.989990696e+01 2.74 3.382472175e+01 3.382472175e+01 2.76 2.858142352e+01 2.858142352e+01 2.78 2.405601193e+01 2.405601193e+01 2.80 2.015041337e+01 2.015041337e+01 2.82 1.678022949e+01 1.678022949e+01 2.84 1.387377438e+01 1.387377438e+01 2.86 1.136745574e+01 1.136745574e+01 2.88 9.207210028e+00 9.207210028e+00 2.90 7.346559098e+00 7.346559098e+00 2.92 5.745339046e+00 5.745339046e+00 2.94 4.368857946e+00 4.368857946e+00 2.96 3.187134297e+00 3.187134297e+00 2.98 2.175044809e+00 2.175044809e+00 3.00 1.309474455e+00 1.309474455e+00 3.02 5.707165016e-01 5.707165016e-01 3.04 -5.800420841e-02 -5.800420841e-02 3.06 -5.912348312e-01 -5.912348312e-01 3.08 -1.041585782e+00 -1.041585782e+00 3.10 -1.419923321e+00 -1.419923321e+00 3.12 -1.735722107e+00 -1.735722107e+00 3.14 -1.997206783e+00 -1.997206783e+00 3.16 -2.211522274e+00 -2.211522274e+00 3.18 -2.384880943e+00 -2.384880943e+00 3.20 -2.522689714e+00 -2.522689714e+00 3.22 -2.629659856e+00 -2.629659856e+00 3.24 -2.709901719e+00 -2.709901719e+00 3.26 -2.767006398e+00 -2.767006398e+00 3.28 -2.804109370e+00 -2.804109370e+00 3.30 -2.823970142e+00 -2.823970142e+00 3.32 -2.829008327e+00 -2.829008327e+00 3.34 -2.821348555e+00 -2.821348555e+00 3.36 -2.802876758e+00 -2.802876758e+00 3.38 -2.775353324e+00 -2.775353324e+00 3.40 -2.739919843e+00 -2.739919843e+00 3.42 -2.698040063e+00 -2.698040063e+00 3.44 -2.650860513e+00 -2.650860513e+00 3.46 -2.599378062e+00 -2.599378062e+00 3.48 -2.544478481e+00 -2.544478481e+00 3.50 -2.486940764e+00 -2.486940764e+00 3.52 -2.427453407e+00 -2.427453407e+00 3.54 -2.366650274e+00 -2.366650274e+00 3.56 -2.304894216e+00 -2.304894216e+00 3.58 -2.242757911e+00 -2.242757911e+00 3.60 -2.180627069e+00 -2.180627069e+00 3.62 -2.118829951e+00 -2.118829951e+00 3.64 -2.057642972e+00 -2.057642972e+00 3.66 -1.997295874e+00 -1.997295874e+00 3.68 -1.937976551e+00 -1.937976551e+00 3.70 -1.879835559e+00 -1.879835559e+00 3.72 -1.822990347e+00 -1.822990347e+00 3.74 -1.767529216e+00 -1.767529216e+00 3.76 -1.713515037e+00 -1.713515037e+00 3.78 -1.660988695e+00 -1.660988695e+00 3.80 -1.609972286e+00 -1.609972286e+00 3.82 -1.560472055e+00 -1.560472055e+00 3.84 -1.512475348e+00 -1.512475348e+00 3.86 -1.465969170e+00 -1.465969170e+00 3.88 -1.420929417e+00 -1.420929417e+00 3.90 -1.377322828e+00 -1.377322828e+00 3.92 -1.335111069e+00 -1.335111069e+00 3.94 -1.294251882e+00 -1.294251882e+00 3.96 -1.254700360e+00 -1.254700360e+00 3.98 -1.216411315e+00 -1.216411315e+00 4.00 -1.179338007e+00 -1.179338007e+00 4.02 -1.143433612e+00 -1.143433612e+00 4.04 -1.108882406e+00 -1.108882406e+00 4.06 -1.075388230e+00 -1.075388230e+00 4.08 -1.042877210e+00 -1.042877210e+00 4.10 -1.011315181e+00 -1.011315181e+00 4.12 -9.806678316e-01 -9.806678316e-01 4.14 -9.509009399e-01 -9.509009399e-01 4.16 -9.219805494e-01 -9.219805494e-01 4.18 -8.938731176e-01 -8.938731176e-01 4.20 -8.665456324e-01 -8.665456324e-01 4.22 -8.400452754e-01 -8.400452754e-01 4.24 -8.142682917e-01 -8.142682917e-01 4.26 -7.891567352e-01 -7.891567352e-01 4.28 -7.646839629e-01 -7.646839629e-01 4.30 -7.408237063e-01 -7.408237063e-01 4.32 -7.175636634e-01 -7.175636634e-01 4.34 -6.949626303e-01 -6.949626303e-01 4.36 -6.728766075e-01 -6.728766075e-01 4.38 -6.512854309e-01 -6.512854309e-01 4.40 -6.301693953e-01 -6.301693953e-01 4.42 -6.095094047e-01 -6.095094047e-01 4.44 -5.892797712e-01 -5.892797712e-01 4.46 -5.694630277e-01 -5.694630277e-01 4.48 -5.500524519e-01 -5.500524519e-01 4.50 -5.310324421e-01 -5.310324421e-01 4.52 -5.123886577e-01 -5.123886577e-01 4.54 -4.941081024e-01 -4.941081024e-01 4.56 -4.761791928e-01 -4.761791928e-01 4.58 -4.585918102e-01 -4.585918102e-01 4.60 -4.413373354e-01 -4.413373354e-01 4.62 -4.244084456e-01 -4.244084456e-01 4.64 -4.077977039e-01 -4.077977039e-01 4.66 -3.914977001e-01 -3.914977001e-01 4.68 -3.755085115e-01 -3.755085115e-01 4.70 -3.598331218e-01 -3.598331218e-01 4.72 -3.444714223e-01 -3.444714223e-01 4.74 -3.294245458e-01 -3.294245458e-01 4.76 -3.146940157e-01 -3.146940157e-01 4.78 -3.002827360e-01 -3.002827360e-01 4.80 -2.861961825e-01 -2.861961825e-01 4.82 -2.724392018e-01 -2.724392018e-01 4.84 -2.590166934e-01 -2.590166934e-01 4.86 -2.459351452e-01 -2.459351452e-01 4.88 -2.332006773e-01 -2.332006773e-01 4.90 -2.208195114e-01 -2.208195114e-01 4.92 -2.087978130e-01 -2.087978130e-01 4.94 -1.971415371e-01 -1.971415371e-01 4.96 -1.858562810e-01 -1.858562810e-01 4.98 -1.749471460e-01 -1.749471460e-01 5.00 -1.644186100e-01 -1.644186100e-01 5.02 -1.542744118e-01 -1.542744118e-01 5.04 -1.445174507e-01 -1.445174507e-01 5.06 -1.351496997e-01 -1.351496997e-01 5.08 -1.261721353e-01 -1.261721353e-01 5.10 -1.175846836e-01 -1.175846836e-01 5.12 -1.093861832e-01 -1.093861832e-01 5.14 -1.015743642e-01 -1.015743642e-01 5.16 -9.414584404e-02 -9.414584404e-02 5.18 -8.709613846e-02 -8.709613846e-02 5.20 -8.041968741e-02 -8.041968741e-02 5.22 -7.410989457e-02 -7.410989457e-02 5.24 -6.815917921e-02 -6.815917921e-02 5.26 -6.255903904e-02 -6.255903904e-02 5.28 -5.730012247e-02 -5.730012247e-02 5.30 -5.237230866e-02 -5.237230866e-02 5.32 -4.776479379e-02 -4.776479379e-02 5.34 -4.346618178e-02 -4.346618178e-02 5.36 -3.946457800e-02 -3.946457800e-02 5.38 -3.574768422e-02 -3.574768422e-02 5.40 -3.230289349e-02 -3.230289349e-02 5.42 -2.911738348e-02 -2.911738348e-02 5.44 -2.618893818e-02 -2.618893818e-02 5.46 -2.354869843e-02 -2.354869843e-02 5.48 -2.111984527e-02 -2.111984527e-02 5.50 -1.889051298e-02 -1.889051298e-02 5.52 -1.684897103e-02 -1.684897103e-02 5.54 -1.498365585e-02 -1.498365585e-02 5.56 -1.328323446e-02 -1.328323446e-02 5.58 -1.173666045e-02 -1.173666045e-02 5.60 -1.033322239e-02 -1.033322239e-02 5.62 -9.062584622e-03 -9.062584622e-03 5.64 -7.914820809e-03 -7.914820809e-03 5.66 -6.880440372e-03 -6.880440372e-03 5.68 -5.950408317e-03 -5.950408317e-03 5.70 -5.116159756e-03 -5.116159756e-03 5.72 -4.376672895e-03 -4.376672895e-03 5.74 -3.717300742e-03 -3.717300742e-03 5.76 -3.129720306e-03 -3.129720306e-03 5.78 -2.607418236e-03 -2.607418236e-03 5.80 -2.144326604e-03 -2.144326604e-03 5.82 -1.748426524e-03 -1.748426524e-03 5.84 -1.507802205e-03 -1.507802205e-03 5.86 -1.291777976e-03 -1.291777976e-03 5.88 -1.098218224e-03 -1.098218224e-03 5.90 -9.252278857e-04 -9.252278857e-04 5.92 -7.710270888e-04 -7.710270888e-04 5.94 -6.339491923e-04 -6.339491923e-04 5.96 -5.124382187e-04 -5.124382187e-04 5.98 -4.050457566e-04 -4.050457566e-04 6.00 -3.104274165e-04 -3.104274165e-04