# 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 = ClF2Na # 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 1.884094085e+03 1.884094085e+03 1.22 1.589478217e+03 1.589478217e+03 1.24 1.345377092e+03 1.345377092e+03 1.26 1.142351354e+03 1.142351354e+03 1.28 9.730019705e+02 9.730019705e+02 1.30 8.312833951e+02 8.312833951e+02 1.32 7.122882481e+02 7.122882481e+02 1.34 6.120951238e+02 6.120951238e+02 1.36 5.274931171e+02 5.274931171e+02 1.38 4.558532431e+02 4.558532431e+02 1.40 3.950117726e+02 3.950117726e+02 1.42 3.431706223e+02 3.431706223e+02 1.44 2.989042970e+02 2.989042970e+02 1.46 2.610320132e+02 2.610320132e+02 1.48 2.285350506e+02 2.285350506e+02 1.50 2.005758736e+02 2.005758736e+02 1.52 1.764516126e+02 1.764516126e+02 1.54 1.555845278e+02 1.555845278e+02 1.56 1.375043172e+02 1.375043172e+02 1.58 1.217982661e+02 1.217982661e+02 1.60 1.081220094e+02 1.081220094e+02 1.62 9.618834175e+01 9.618834175e+01 1.64 8.574347390e+01 8.574347390e+01 1.66 7.657919692e+01 7.657919692e+01 1.68 6.852161949e+01 6.852161949e+01 1.70 6.142271549e+01 6.142271549e+01 1.72 5.515854666e+01 5.515854666e+01 1.74 4.961951247e+01 4.961951247e+01 1.76 4.471005651e+01 4.471005651e+01 1.78 4.035009999e+01 4.035009999e+01 1.80 3.646836877e+01 3.646836877e+01 1.82 3.300372268e+01 3.300372268e+01 1.84 2.990496726e+01 2.990496726e+01 1.86 2.712682964e+01 2.712682964e+01 1.88 2.463549402e+01 2.463549402e+01 1.90 2.239563011e+01 2.239563011e+01 1.92 2.037753359e+01 2.037753359e+01 1.94 1.855609800e+01 1.855609800e+01 1.96 1.690911549e+01 1.690911549e+01 1.98 1.541672096e+01 1.541672096e+01 2.00 1.406161376e+01 1.406161376e+01 2.02 1.282831395e+01 1.282831395e+01 2.04 1.170360547e+01 1.170360547e+01 2.06 1.067597305e+01 1.067597305e+01 2.08 9.734830279e+00 9.734830279e+00 2.10 8.869413020e+00 8.869413020e+00 2.12 8.072617619e+00 8.072617619e+00 2.14 7.338504330e+00 7.338504330e+00 2.16 6.661515298e+00 6.661515298e+00 2.18 6.036291354e+00 6.036291354e+00 2.20 5.458043398e+00 5.458043398e+00 2.22 4.922603991e+00 4.922603991e+00 2.24 4.426449811e+00 4.426449811e+00 2.26 3.966496039e+00 3.966496039e+00 2.28 3.540050127e+00 3.540050127e+00 2.30 3.144448984e+00 3.144448984e+00 2.32 2.777967531e+00 2.777967531e+00 2.34 2.437481056e+00 2.437481056e+00 2.36 2.122070598e+00 2.122070598e+00 2.38 1.830687520e+00 1.830687520e+00 2.40 1.562364407e+00 1.562364407e+00 2.42 1.315527785e+00 1.315527785e+00 2.44 1.088830484e+00 1.088830484e+00 2.46 8.808935172e-01 8.808935172e-01 2.48 6.908677614e-01 6.908677614e-01 2.50 5.172658729e-01 5.172658729e-01 2.52 3.585409863e-01 3.585409863e-01 2.54 2.150002024e-01 2.150002024e-01 2.56 8.559584739e-02 8.559584739e-02 2.58 -3.065497578e-02 -3.065497578e-02 2.60 -1.346793356e-01 -1.346793356e-01 2.62 -2.275160873e-01 -2.275160873e-01 2.64 -3.097767551e-01 -3.097767551e-01 2.66 -3.822981754e-01 -3.822981754e-01 2.68 -4.458498764e-01 -4.458498764e-01 2.70 -5.011885828e-01 -5.011885828e-01 2.72 -5.490369498e-01 -5.490369498e-01 2.74 -5.900811881e-01 -5.900811881e-01 2.76 -6.249800182e-01 -6.249800182e-01 2.78 -6.543589242e-01 -6.543589242e-01 2.80 -6.788144138e-01 -6.788144138e-01 2.82 -6.989294499e-01 -6.989294499e-01 2.84 -7.151746258e-01 -7.151746258e-01 2.86 -7.281685487e-01 -7.281685487e-01 2.88 -7.381928081e-01 -7.381928081e-01 2.90 -7.456011405e-01 -7.456011405e-01 2.92 -7.507485105e-01 -7.507485105e-01 2.94 -7.539490657e-01 -7.539490657e-01 2.96 -7.555463699e-01 -7.555463699e-01 2.98 -7.557095770e-01 -7.557095770e-01 3.00 -7.546083932e-01 -7.546083932e-01 3.02 -7.525715386e-01 -7.525715386e-01 3.04 -7.495455480e-01 -7.495455480e-01 3.06 -7.455950890e-01 -7.455950890e-01 3.08 -7.408182576e-01 -7.408182576e-01 3.10 -7.352959547e-01 -7.352959547e-01 3.12 -7.291016222e-01 -7.291016222e-01 3.14 -7.222935138e-01 -7.222935138e-01 3.16 -7.149173172e-01 -7.149173172e-01 3.18 -7.070228847e-01 -7.070228847e-01 3.20 -6.986590069e-01 -6.986590069e-01 3.22 -6.898736858e-01 -6.898736858e-01 3.24 -6.807184254e-01 -6.807184254e-01 3.26 -6.712679048e-01 -6.712679048e-01 3.28 -6.616437583e-01 -6.616437583e-01 3.30 -6.524879014e-01 -6.524879014e-01 3.32 -6.431760212e-01 -6.431760212e-01 3.34 -6.336029414e-01 -6.336029414e-01 3.36 -6.238722464e-01 -6.238722464e-01 3.38 -6.140808393e-01 -6.140808393e-01 3.40 -6.043187807e-01 -6.043187807e-01 3.42 -5.946690317e-01 -5.946690317e-01 3.44 -5.852071245e-01 -5.852071245e-01 3.46 -5.760007939e-01 -5.760007939e-01 3.48 -5.671096042e-01 -5.671096042e-01 3.50 -5.585846064e-01 -5.585846064e-01 3.52 -5.504680167e-01 -5.504680167e-01 3.54 -5.427930854e-01 -5.427930854e-01 3.56 -5.355841633e-01 -5.355841633e-01 3.58 -5.288565405e-01 -5.288565405e-01 3.60 -5.226167752e-01 -5.226167752e-01 3.62 -5.168630743e-01 -5.168630743e-01 3.64 -5.115858206e-01 -5.115858206e-01 3.66 -5.067682355e-01 -5.067682355e-01 3.68 -5.023917484e-01 -5.023917484e-01 3.70 -4.986750782e-01 -4.986750782e-01 3.72 -4.952803335e-01 -4.952803335e-01 3.74 -4.921788152e-01 -4.921788152e-01 3.76 -4.893388720e-01 -4.893388720e-01 3.78 -4.867260638e-01 -4.867260638e-01 3.80 -4.843042083e-01 -4.843042083e-01 3.82 -4.820417107e-01 -4.820417107e-01 3.84 -4.798961559e-01 -4.798961559e-01 3.86 -4.778308050e-01 -4.778308050e-01 3.88 -4.758114244e-01 -4.758114244e-01 3.90 -4.738058757e-01 -4.738058757e-01 3.92 -4.717845443e-01 -4.717845443e-01 3.94 -4.697206534e-01 -4.697206534e-01 3.96 -4.676017909e-01 -4.676017909e-01 3.98 -4.654425079e-01 -4.654425079e-01 4.00 -4.631674163e-01 -4.631674163e-01 4.02 -4.607640632e-01 -4.607640632e-01 4.04 -4.584534559e-01 -4.584534559e-01 4.06 -4.559780350e-01 -4.559780350e-01 4.08 -4.533039577e-01 -4.533039577e-01 4.10 -4.504381358e-01 -4.504381358e-01 4.12 -4.473880595e-01 -4.473880595e-01 4.14 -4.441617321e-01 -4.441617321e-01 4.16 -4.407675949e-01 -4.407675949e-01 4.18 -4.372144427e-01 -4.372144427e-01 4.20 -4.335113322e-01 -4.335113322e-01 4.22 -4.296669725e-01 -4.296669725e-01 4.24 -4.258531724e-01 -4.258531724e-01 4.26 -4.219001860e-01 -4.219001860e-01 4.28 -4.178115270e-01 -4.178115270e-01 4.30 -4.135988786e-01 -4.135988786e-01 4.32 -4.092732444e-01 -4.092732444e-01 4.34 -4.048450245e-01 -4.048450245e-01 4.36 -4.003238248e-01 -4.003238248e-01 4.38 -3.957184336e-01 -3.957184336e-01 4.40 -3.910367881e-01 -3.910367881e-01 4.42 -3.862859416e-01 -3.862859416e-01 4.44 -3.814720395e-01 -3.814720395e-01 4.46 -3.766003080e-01 -3.766003080e-01 4.48 -3.716750536e-01 -3.716750536e-01 4.50 -3.667023525e-01 -3.667023525e-01 4.52 -3.618726956e-01 -3.618726956e-01 4.54 -3.569751455e-01 -3.569751455e-01 4.56 -3.520096662e-01 -3.520096662e-01 4.58 -3.469795045e-01 -3.469795045e-01 4.60 -3.418861837e-01 -3.418861837e-01 4.62 -3.367304009e-01 -3.367304009e-01 4.64 -3.315119507e-01 -3.315119507e-01 4.66 -3.262306358e-01 -3.262306358e-01 4.68 -3.208854479e-01 -3.208854479e-01 4.70 -3.154750257e-01 -3.154750257e-01 4.72 -3.099977702e-01 -3.099977702e-01 4.74 -3.044519621e-01 -3.044519621e-01 4.76 -2.988358762e-01 -2.988358762e-01 4.78 -2.931478949e-01 -2.931478949e-01 4.80 -2.873866166e-01 -2.873866166e-01 4.82 -2.815509592e-01 -2.815509592e-01 4.84 -2.756402563e-01 -2.756402563e-01 4.86 -2.696543454e-01 -2.696543454e-01 4.88 -2.635936475e-01 -2.635936475e-01 4.90 -2.574592357e-01 -2.574592357e-01 4.92 -2.512528933e-01 -2.512528933e-01 4.94 -2.449771599e-01 -2.449771599e-01 4.96 -2.386353658e-01 -2.386353658e-01 4.98 -2.322316538e-01 -2.322316538e-01 5.00 -2.257709876e-01 -2.257709876e-01 5.02 -2.192591489e-01 -2.192591489e-01 5.04 -2.127027213e-01 -2.127027213e-01 5.06 -2.061090623e-01 -2.061090623e-01 5.08 -1.994862643e-01 -1.994862643e-01 5.10 -1.928431041e-01 -1.928431041e-01 5.12 -1.861889836e-01 -1.861889836e-01 5.14 -1.795338604e-01 -1.795338604e-01 5.16 -1.728881715e-01 -1.728881715e-01 5.18 -1.662627498e-01 -1.662627498e-01 5.20 -1.596687356e-01 -1.596687356e-01 5.22 -1.531943551e-01 -1.531943551e-01 5.24 -1.467801441e-01 -1.467801441e-01 5.26 -1.404189007e-01 -1.404189007e-01 5.28 -1.341236164e-01 -1.341236164e-01 5.30 -1.279069515e-01 -1.279069515e-01 5.32 -1.217811518e-01 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