# 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 = BrCsNa2 # 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 9.546350057e+04 9.546350057e+04 1.32 nan nan 1.34 6.516369753e+04 6.516369753e+04 1.36 5.406508109e+04 5.406508109e+04 1.38 4.497806901e+04 4.497806901e+04 1.40 3.751659840e+04 3.751659840e+04 1.42 3.137300116e+04 3.137300116e+04 1.44 2.630066719e+04 2.630066719e+04 1.46 2.210180944e+04 2.210180944e+04 1.48 1.861713506e+04 1.861713506e+04 1.50 1.571791472e+04 1.571791472e+04 1.52 1.330000191e+04 1.330000191e+04 1.54 1.127875178e+04 1.127875178e+04 1.56 9.585200300e+03 9.585200300e+03 1.58 8.162919607e+03 8.162919607e+03 1.60 6.965899757e+03 6.965899757e+03 1.62 5.956329762e+03 5.956329762e+03 1.64 5.103047482e+03 5.103047482e+03 1.66 4.380381605e+03 4.380381605e+03 1.68 3.767115279e+03 3.767115279e+03 1.70 3.245643784e+03 3.245643784e+03 1.72 2.801408917e+03 2.801408917e+03 1.74 2.422256051e+03 2.422256051e+03 1.76 2.098055150e+03 2.098055150e+03 1.78 1.820343371e+03 1.820343371e+03 1.80 1.582034147e+03 1.582034147e+03 1.82 1.377190709e+03 1.377190709e+03 1.84 1.200816898e+03 1.200816898e+03 1.86 1.048664196e+03 1.048664196e+03 1.88 9.172088908e+02 9.172088908e+02 1.90 8.034522867e+02 8.034522867e+02 1.92 7.048554791e+02 7.048554791e+02 1.94 6.192602606e+02 6.192602606e+02 1.96 5.448393217e+02 5.448393217e+02 1.98 4.800405781e+02 4.800405781e+02 2.00 4.235277977e+02 4.235277977e+02 2.02 3.741674934e+02 3.741674934e+02 2.04 3.309868596e+02 3.309868596e+02 2.06 2.931493995e+02 2.931493995e+02 2.08 2.599544037e+02 2.599544037e+02 2.10 2.307928612e+02 2.307928612e+02 2.12 2.051376164e+02 2.051376164e+02 2.14 1.825371884e+02 1.825371884e+02 2.16 1.625991630e+02 1.625991630e+02 2.18 1.449844164e+02 1.449844164e+02 2.20 1.294010332e+02 1.294010332e+02 2.22 1.155964048e+02 1.155964048e+02 2.24 1.033511245e+02 1.033511245e+02 2.26 9.247498773e+01 9.247498773e+01 2.28 8.280262337e+01 8.280262337e+01 2.30 7.418975608e+01 7.418975608e+01 2.32 6.651124364e+01 6.651124364e+01 2.34 5.965713106e+01 5.965713106e+01 2.36 5.353052407e+01 5.353052407e+01 2.38 4.805137794e+01 4.805137794e+01 2.40 4.314438069e+01 4.314438069e+01 2.42 3.874470438e+01 3.874470438e+01 2.44 3.479552416e+01 3.479552416e+01 2.46 3.124744729e+01 3.124744729e+01 2.48 2.805674153e+01 2.805674153e+01 2.50 2.518468347e+01 2.518468347e+01 2.52 2.259681885e+01 2.259681885e+01 2.54 2.026295661e+01 2.026295661e+01 2.56 1.815502247e+01 1.815502247e+01 2.58 1.625124704e+01 1.625124704e+01 2.60 1.453049933e+01 1.453049933e+01 2.62 1.297401488e+01 1.297401488e+01 2.64 1.156512830e+01 1.156512830e+01 2.66 1.028897765e+01 1.028897765e+01 2.68 9.132340294e+00 9.132340294e+00 2.70 8.083225414e+00 8.083225414e+00 2.72 7.129915853e+00 7.129915853e+00 2.74 6.264263141e+00 6.264263141e+00 2.76 5.478592469e+00 5.478592469e+00 2.78 4.765098211e+00 4.765098211e+00 2.80 4.116932329e+00 4.116932329e+00 2.82 3.527173678e+00 3.527173678e+00 2.84 2.990967401e+00 2.990967401e+00 2.86 2.503888506e+00 2.503888506e+00 2.88 2.061509799e+00 2.061509799e+00 2.90 1.659843179e+00 1.659843179e+00 2.92 1.295289414e+00 1.295289414e+00 2.94 9.646066109e-01 9.646066109e-01 2.96 6.648657949e-01 6.648657949e-01 2.98 3.933914603e-01 3.933914603e-01 3.00 1.477837284e-01 1.477837284e-01 3.02 -7.409316528e-02 -7.409316528e-02 3.04 -2.742278904e-01 -2.742278904e-01 3.06 -4.544265038e-01 -4.544265038e-01 3.08 -6.163352055e-01 -6.163352055e-01 3.10 -7.614567741e-01 -7.614567741e-01 3.12 -8.911794586e-01 -8.911794586e-01 3.14 -1.006793465e+00 -1.006793465e+00 3.16 -1.109389709e+00 -1.109389709e+00 3.18 -1.200029446e+00 -1.200029446e+00 3.20 -1.279687503e+00 -1.279687503e+00 3.22 -1.349324199e+00 -1.349324199e+00 3.24 -1.409749480e+00 -1.409749480e+00 3.26 -1.461703426e+00 -1.461703426e+00 3.28 -1.505830100e+00 -1.505830100e+00 3.30 -1.542778800e+00 -1.542778800e+00 3.32 -1.573176447e+00 -1.573176447e+00 3.34 -1.597698317e+00 -1.597698317e+00 3.36 -1.616670545e+00 -1.616670545e+00 3.38 -1.630549097e+00 -1.630549097e+00 3.40 -1.639795186e+00 -1.639795186e+00 3.42 -1.644818912e+00 -1.644818912e+00 3.44 -1.645998173e+00 -1.645998173e+00 3.46 -1.643681704e+00 -1.643681704e+00 3.48 -1.638191397e+00 -1.638191397e+00 3.50 -1.629824419e+00 -1.629824419e+00 3.52 -1.618870375e+00 -1.618870375e+00 3.54 -1.605574489e+00 -1.605574489e+00 3.56 -1.590158865e+00 -1.590158865e+00 3.58 -1.572839942e+00 -1.572839942e+00 3.60 -1.553817335e+00 -1.553817335e+00 3.62 -1.533275065e+00 -1.533275065e+00 3.64 -1.511382704e+00 -1.511382704e+00 3.66 -1.488296427e+00 -1.488296427e+00 3.68 -1.464160013e+00 -1.464160013e+00 3.70 -1.439105769e+00 -1.439105769e+00 3.72 -1.413255118e+00 -1.413255118e+00 3.74 -1.386720190e+00 -1.386720190e+00 3.76 -1.359604101e+00 -1.359604101e+00 3.78 -1.332094945e+00 -1.332094945e+00 3.80 -1.304212493e+00 -1.304212493e+00 3.82 -1.275991024e+00 -1.275991024e+00 3.84 -1.247534337e+00 -1.247534337e+00 3.86 -1.218881187e+00 -1.218881187e+00 3.88 -1.190093878e+00 -1.190093878e+00 3.90 -1.161233826e+00 -1.161233826e+00 3.92 -1.132357653e+00 -1.132357653e+00 3.94 -1.103515468e+00 -1.103515468e+00 3.96 -1.074780503e+00 -1.074780503e+00 3.98 -1.046267984e+00 -1.046267984e+00 4.00 -1.017903326e+00 -1.017903326e+00 4.02 -9.897285238e-01 -9.897285238e-01 4.04 -9.617822771e-01 -9.617822771e-01 4.06 -9.341002234e-01 -9.341002234e-01 4.08 -9.067151431e-01 -9.067151431e-01 4.10 -8.796571312e-01 -8.796571312e-01 4.12 -8.529537447e-01 -8.529537447e-01 4.14 -8.266301267e-01 -8.266301267e-01 4.16 -8.007091131e-01 -8.007091131e-01 4.18 -7.752113252e-01 -7.752113252e-01 4.20 -7.501552504e-01 -7.501552504e-01 4.22 -7.256463308e-01 -7.256463308e-01 4.24 -7.016219477e-01 -7.016219477e-01 4.26 -6.780608010e-01 -6.780608010e-01 4.28 -6.549772397e-01 -6.549772397e-01 4.30 -6.323832786e-01 -6.323832786e-01 4.32 -6.102887275e-01 -6.102887275e-01 4.34 -5.887013203e-01 -5.887013203e-01 4.36 -5.676268416e-01 -5.676268416e-01 4.38 -5.470692527e-01 -5.470692527e-01 4.40 -5.270308160e-01 -5.270308160e-01 4.42 -5.075122175e-01 -5.075122175e-01 4.44 -4.885126880e-01 -4.885126880e-01 4.46 -4.700301220e-01 -4.700301220e-01 4.48 -4.520611939e-01 -4.520611939e-01 4.50 -4.346014723e-01 -4.346014723e-01 4.52 -4.176455308e-01 -4.176455308e-01 4.54 -4.011870566e-01 -4.011870566e-01 4.56 -3.852186842e-01 -3.852186842e-01 4.58 -3.697329351e-01 -3.697329351e-01 4.60 -3.547214492e-01 -3.547214492e-01 4.62 -3.401753682e-01 -3.401753682e-01 4.64 -3.260854289e-01 -3.260854289e-01 4.66 -3.124419717e-01 -3.124419717e-01 4.68 -2.992346424e-01 -2.992346424e-01 4.70 -2.864541233e-01 -2.864541233e-01 4.72 -2.740902979e-01 -2.740902979e-01 4.74 -2.621330065e-01 -2.621330065e-01 4.76 -2.505703306e-01 -2.505703306e-01 4.78 -2.393913439e-01 -2.393913439e-01 4.80 -2.285892462e-01 -2.285892462e-01 4.82 -2.181541511e-01 -2.181541511e-01 4.84 -2.080763544e-01 -2.080763544e-01 4.86 -1.983463620e-01 -1.983463620e-01 4.88 -1.889569522e-01 -1.889569522e-01 4.90 -1.798969250e-01 -1.798969250e-01 4.92 -1.711572682e-01 -1.711572682e-01 4.94 -1.627295547e-01 -1.627295547e-01 4.96 -1.546056231e-01 -1.546056231e-01 4.98 -1.467775778e-01 -1.467775778e-01 5.00 -1.392377855e-01 -1.392377855e-01 5.02 -1.319788685e-01 -1.319788685e-01 5.04 -1.249936956e-01 -1.249936956e-01 5.06 -1.182753699e-01 -1.182753699e-01 5.08 -1.118172151e-01 -1.118172151e-01 5.10 -1.056127598e-01 -1.056127598e-01 5.12 -9.965572116e-02 -9.965572116e-02 5.14 -9.393998707e-02 -9.393998707e-02 5.16 -8.845980534e-02 -8.845980534e-02 5.18 -8.348273005e-02 -8.348273005e-02 5.20 -7.874500161e-02 -7.874500161e-02 5.22 -7.419281732e-02 -7.419281732e-02 5.24 -6.982362727e-02 -6.982362727e-02 5.26 -6.563472382e-02 -6.563472382e-02 5.28 -6.162323954e-02 -6.162323954e-02 5.30 -5.778614640e-02 -5.778614640e-02 5.32 -5.412025626e-02 -5.412025626e-02 5.34 -5.062222273e-02 -5.062222273e-02 5.36 -4.728854449e-02 -4.728854449e-02 5.38 -4.411556996e-02 -4.411556996e-02 5.40 -4.110414825e-02 -4.110414825e-02 5.42 -3.826998117e-02 -3.826998117e-02 5.44 -3.558046505e-02 -3.558046505e-02 5.46 -3.303190826e-02 -3.303190826e-02 5.48 -3.062047490e-02 -3.062047490e-02 5.50 -2.834218719e-02 -2.834218719e-02 5.52 -2.619294236e-02 -2.619294236e-02 5.54 -2.416852994e-02 -2.416852994e-02 5.56 -2.226464939e-02 -2.226464939e-02 5.58 -2.047692774e-02 -2.047692774e-02 5.60 -1.881160803e-02 -1.881160803e-02 5.62 -1.728510662e-02 -1.728510662e-02 5.64 -1.585532126e-02 -1.585532126e-02 5.66 -1.451844788e-02 -1.451844788e-02 5.68 -1.327063115e-02 -1.327063115e-02 5.70 -1.210798457e-02 -1.210798457e-02 5.72 -1.102660999e-02 -1.102660999e-02 5.74 -1.002261610e-02 -1.002261610e-02 5.76 -9.092135827e-03 -9.092135827e-03 5.78 -8.231342483e-03 -8.231342483e-03 5.80 -7.436464652e-03 -7.436464652e-03 5.82 -6.703799793e-03 -6.703799793e-03 5.84 -6.029726485e-03 -6.029726485e-03 5.86 -5.410715342e-03 -5.410715342e-03 5.88 -4.843338572e-03 -4.843338572e-03 5.90 -4.324278214e-03 -4.324278214e-03 5.92 -3.850333074e-03 -3.850333074e-03 5.94 -3.418424397e-03 -3.418424397e-03 5.96 -3.025600333e-03 -3.025600333e-03 5.98 -2.669039241e-03 -2.669039241e-03 6.00 -2.346051912e-03 -2.346051912e-03