# 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 = ClF2Rb # 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 3.048886684e+05 nan 1.30 2.421111098e+05 2.421111098e+05 1.32 1.929405133e+05 1.929405133e+05 1.34 1.542817419e+05 1.542817419e+05 1.36 1.237771187e+05 1.237771187e+05 1.38 9.962179919e+04 9.962179919e+04 1.40 8.042829810e+04 8.042829810e+04 1.42 6.512698204e+04 6.512698204e+04 1.44 5.288946774e+04 5.288946774e+04 1.46 4.307143480e+04 4.307143480e+04 1.48 3.517088755e+04 3.517088755e+04 1.50 2.879480066e+04 2.879480066e+04 1.52 2.363432732e+04 2.363432732e+04 1.54 1.944598000e+04 1.944598000e+04 1.56 1.603774233e+04 1.603774233e+04 1.58 1.325712556e+04 1.325712556e+04 1.60 1.098282954e+04 1.098282954e+04 1.62 9.118062451e+03 9.118062451e+03 1.64 7.585454650e+03 7.585454650e+03 1.66 6.322967519e+03 6.322967519e+03 1.68 5.280678644e+03 5.280678644e+03 1.70 4.418312380e+03 4.418312380e+03 1.72 3.703280645e+03 3.703280645e+03 1.74 3.109127236e+03 3.109127236e+03 1.76 2.614548980e+03 2.614548980e+03 1.78 2.202069703e+03 2.202069703e+03 1.80 1.857424462e+03 1.857424462e+03 1.82 1.568934658e+03 1.568934658e+03 1.84 1.327026386e+03 1.327026386e+03 1.86 1.123800153e+03 1.123800153e+03 1.88 9.528233295e+02 9.528233295e+02 1.90 8.087678937e+02 8.087678937e+02 1.92 6.872104617e+02 6.872104617e+02 1.94 5.844864627e+02 5.844864627e+02 1.96 4.975549990e+02 4.975549990e+02 1.98 4.238893697e+02 4.238893697e+02 2.00 3.613835156e+02 3.613835156e+02 2.02 3.082706043e+02 3.082706043e+02 2.04 2.630861827e+02 2.630861827e+02 2.06 2.246095220e+02 2.246095220e+02 2.08 1.918052888e+02 1.918052888e+02 2.10 1.638091959e+02 1.638091959e+02 2.12 1.398923881e+02 1.398923881e+02 2.14 1.194411013e+02 1.194411013e+02 2.16 1.019374995e+02 1.019374995e+02 2.18 8.694456546e+01 8.694456546e+01 2.20 7.409193932e+01 7.409193932e+01 2.22 6.306597243e+01 6.306597243e+01 2.24 5.359039964e+01 5.359039964e+01 2.26 4.544665292e+01 4.544665292e+01 2.28 3.844986426e+01 3.844986426e+01 2.30 3.243619729e+01 3.243619729e+01 2.32 2.726605099e+01 2.726605099e+01 2.34 2.281842595e+01 2.281842595e+01 2.36 1.899395151e+01 1.899395151e+01 2.38 1.570606110e+01 1.570606110e+01 2.40 1.288027044e+01 1.288027044e+01 2.42 1.045277314e+01 1.045277314e+01 2.44 8.368885756e+00 8.368885756e+00 2.46 6.581591183e+00 6.581591183e+00 2.48 5.049607782e+00 5.049607782e+00 2.50 3.739147067e+00 3.739147067e+00 2.52 2.619349161e+00 2.619349161e+00 2.54 1.664707327e+00 1.664707327e+00 2.56 8.499208634e-01 8.499208634e-01 2.58 1.596908590e-01 1.596908590e-01 2.60 -4.223915822e-01 -4.223915822e-01 2.62 -9.109674104e-01 -9.109674104e-01 2.64 -1.318373306e+00 -1.318373306e+00 2.66 -1.655683429e+00 -1.655683429e+00 2.68 -1.932496572e+00 -1.932496572e+00 2.70 -2.157218079e+00 -2.157218079e+00 2.72 -2.337149733e+00 -2.337149733e+00 2.74 -2.478625949e+00 -2.478625949e+00 2.76 -2.587172532e+00 -2.587172532e+00 2.78 -2.667596178e+00 -2.667596178e+00 2.80 -2.724079942e+00 -2.724079942e+00 2.82 -2.760261175e+00 -2.760261175e+00 2.84 -2.779298096e+00 -2.779298096e+00 2.86 -2.784114276e+00 -2.784114276e+00 2.88 -2.776840090e+00 -2.776840090e+00 2.90 -2.759510785e+00 -2.759510785e+00 2.92 -2.733882820e+00 -2.733882820e+00 2.94 -2.701471295e+00 -2.701471295e+00 2.96 -2.663553425e+00 -2.663553425e+00 2.98 -2.621208955e+00 -2.621208955e+00 3.00 -2.575345672e+00 -2.575345672e+00 3.02 -2.526886806e+00 -2.526886806e+00 3.04 -2.477229184e+00 -2.477229184e+00 3.06 -2.425932792e+00 -2.425932792e+00 3.08 -2.373247773e+00 -2.373247773e+00 3.10 -2.319558856e+00 -2.319558856e+00 3.12 -2.265181970e+00 -2.265181970e+00 3.14 -2.210376561e+00 -2.210376561e+00 3.16 -2.155356236e+00 -2.155356236e+00 3.18 -2.100317221e+00 -2.100317221e+00 3.20 -2.045406998e+00 -2.045406998e+00 3.22 -1.990721846e+00 -1.990721846e+00 3.24 -1.936399786e+00 -1.936399786e+00 3.26 -1.882611408e+00 -1.882611408e+00 3.28 -1.829316754e+00 -1.829316754e+00 3.30 -1.777286300e+00 -1.777286300e+00 3.32 -1.725912795e+00 -1.725912795e+00 3.34 -1.675101688e+00 -1.675101688e+00 3.36 -1.624970377e+00 -1.624970377e+00 3.38 -1.575612053e+00 -1.575612053e+00 3.40 -1.527116834e+00 -1.527116834e+00 3.42 -1.479568949e+00 -1.479568949e+00 3.44 -1.433054115e+00 -1.433054115e+00 3.46 -1.387764806e+00 -1.387764806e+00 3.48 -1.343608477e+00 -1.343608477e+00 3.50 -1.300641149e+00 -1.300641149e+00 3.52 -1.258909430e+00 -1.258909430e+00 3.54 -1.218457204e+00 -1.218457204e+00 3.56 -1.179316761e+00 -1.179316761e+00 3.58 -1.141511782e+00 -1.141511782e+00 3.60 -1.105057580e+00 -1.105057580e+00 3.62 -1.069961238e+00 -1.069961238e+00 3.64 -1.036221873e+00 -1.036221873e+00 3.66 -1.003831016e+00 -1.003831016e+00 3.68 -9.727770017e-01 -9.727770017e-01 3.70 -9.432872259e-01 -9.432872259e-01 3.72 -9.150270605e-01 -9.150270605e-01 3.74 -8.879723241e-01 -8.879723241e-01 3.76 -8.620934571e-01 -8.620934571e-01 3.78 -8.373561859e-01 -8.373561859e-01 3.80 -8.137224142e-01 -8.137224142e-01 3.82 -7.911492887e-01 -7.911492887e-01 3.84 -7.695952295e-01 -7.695952295e-01 3.86 -7.490160636e-01 -7.490160636e-01 3.88 -7.293663590e-01 -7.293663590e-01 3.90 -7.106005169e-01 -7.106005169e-01 3.92 -6.926732706e-01 -6.926732706e-01 3.94 -6.755401010e-01 -6.755401010e-01 3.96 -6.591575748e-01 -6.591575748e-01 3.98 -6.435368365e-01 -6.435368365e-01 4.00 -6.286825285e-01 -6.286825285e-01 4.02 -6.144343768e-01 -6.144343768e-01 4.04 -6.009885589e-01 -6.009885589e-01 4.06 -5.880616390e-01 -5.880616390e-01 4.08 -5.755930573e-01 -5.755930573e-01 4.10 -5.635623745e-01 -5.635623745e-01 4.12 -5.519492973e-01 -5.519492973e-01 4.14 -5.407338086e-01 -5.407338086e-01 4.16 -5.298962780e-01 -5.298962780e-01 4.18 -5.194175514e-01 -5.194175514e-01 4.20 -5.092790200e-01 -5.092790200e-01 4.22 -4.994626696e-01 -4.994626696e-01 4.24 -4.899511100e-01 -4.899511100e-01 4.26 -4.807275864e-01 -4.807275864e-01 4.28 -4.717759758e-01 -4.717759758e-01 4.30 -4.630807681e-01 -4.630807681e-01 4.32 -4.546268908e-01 -4.546268908e-01 4.34 -4.464000978e-01 -4.464000978e-01 4.36 -4.383865318e-01 -4.383865318e-01 4.38 -4.305727515e-01 -4.305727515e-01 4.40 -4.229457102e-01 -4.229457102e-01 4.42 -4.154927045e-01 -4.154927045e-01 4.44 -4.082014800e-01 -4.082014800e-01 4.46 -4.010652355e-01 -4.010652355e-01 4.48 -3.940655361e-01 -3.940655361e-01 4.50 -3.872379564e-01 -3.872379564e-01 4.52 -3.805310372e-01 -3.805310372e-01 4.54 -3.739149488e-01 -3.739149488e-01 4.56 -3.673802676e-01 -3.673802676e-01 4.58 -3.609174671e-01 -3.609174671e-01 4.60 -3.545169632e-01 -3.545169632e-01 4.62 -3.481690769e-01 -3.481690769e-01 4.64 -3.418635170e-01 -3.418635170e-01 4.66 -3.355918564e-01 -3.355918564e-01 4.68 -3.293448739e-01 -3.293448739e-01 4.70 -3.231136229e-01 -3.231136229e-01 4.72 -3.168895102e-01 -3.168895102e-01 4.74 -3.106643760e-01 -3.106643760e-01 4.76 -3.044305744e-01 -3.044305744e-01 4.78 -2.981810515e-01 -2.981810515e-01 4.80 -2.919094219e-01 -2.919094219e-01 4.82 -2.856100394e-01 -2.856100394e-01 4.84 -2.792780636e-01 -2.792780636e-01 4.86 -2.729095191e-01 -2.729095191e-01 4.88 -2.665157698e-01 -2.665157698e-01 4.90 -2.601311104e-01 -2.601311104e-01 4.92 -2.536933728e-01 -2.536933728e-01 4.94 -2.472275562e-01 -2.472275562e-01 4.96 -2.407207987e-01 -2.407207987e-01 4.98 -2.341616720e-01 -2.341616720e-01 5.00 -2.275550542e-01 -2.275550542e-01 5.02 -2.209063117e-01 -2.209063117e-01 5.04 -2.142216193e-01 -2.142216193e-01 5.06 -2.075079332e-01 -2.075079332e-01 5.08 -2.007729519e-01 -2.007729519e-01 5.10 -1.940250676e-01 -1.940250676e-01 5.12 -1.872733063e-01 -1.872733063e-01 5.14 -1.805272600e-01 -1.805272600e-01 5.16 -1.737970099e-01 -1.737970099e-01 5.18 -1.670930440e-01 -1.670930440e-01 5.20 -1.604261683e-01 -1.604261683e-01 5.22 -1.538842864e-01 -1.538842864e-01 5.24 -1.474076224e-01 -1.474076224e-01 5.26 -1.409886745e-01 -1.409886745e-01 5.28 -1.346401460e-01 -1.346401460e-01 5.30 -1.283744204e-01 -1.283744204e-01 5.32 -1.222034788e-01 -1.222034788e-01 5.34 -1.161388211e-01 -1.161388211e-01 5.36 -1.101913919e-01 -1.101913919e-01 5.38 -1.043715115e-01 -1.043715115e-01 5.40 -9.868881353e-02 -9.868881353e-02 5.42 -9.315218898e-02 -9.315218898e-02 5.44 -8.776973815e-02 -8.776973815e-02 5.46 -8.254873047e-02 -8.254873047e-02 5.48 -7.749557264e-02 -7.749557264e-02 5.50 -7.261578537e-02 -7.261578537e-02 5.52 -6.791398877e-02 -6.791398877e-02 5.54 -6.339389628e-02 -6.339389628e-02 5.56 -5.905831721e-02 -5.905831721e-02 5.58 -5.490916729e-02 -5.490916729e-02 5.60 -5.094748717e-02 -5.094748717e-02 5.62 -4.717346808e-02 -4.717346808e-02 5.64 -4.358648442e-02 -4.358648442e-02 5.66 -4.018513224e-02 -4.018513224e-02 5.68 -3.696727334e-02 -3.696727334e-02 5.70 -3.393008386e-02 -3.393008386e-02 5.72 -3.107010683e-02 -3.107010683e-02 5.74 -2.838330781e-02 -2.838330781e-02 5.76 -2.586513277e-02 -2.586513277e-02 5.78 -2.351056756e-02 -2.351056756e-02 5.80 -2.131427615e-02 -2.131427615e-02 5.82 -1.927052029e-02 -1.927052029e-02 5.84 -1.737314238e-02 -1.737314238e-02 5.86 -1.561588948e-02 -1.561588948e-02 5.88 -1.399234253e-02 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