# 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 = ClCsK2 # 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 1.337464691e+05 1.337464691e+05 1.32 nan nan 1.34 nan nan 1.36 7.637769070e+04 7.637769070e+04 1.38 6.372119888e+04 6.372119888e+04 1.40 5.330393603e+04 5.330393603e+04 1.42 4.470555187e+04 4.470555187e+04 1.44 3.758937435e+04 3.758937435e+04 1.46 3.168397892e+04 3.168397892e+04 1.48 2.677085784e+04 2.677085784e+04 1.50 2.267307915e+04 2.267307915e+04 1.52 1.924669473e+04 1.924669473e+04 1.54 1.637496618e+04 1.637496618e+04 1.56 1.396259316e+04 1.396259316e+04 1.58 1.193135191e+04 1.193135191e+04 1.60 1.021724239e+04 1.021724239e+04 1.62 8.767633129e+03 8.767633129e+03 1.64 7.539108259e+03 7.539108259e+03 1.66 6.495731766e+03 6.495731766e+03 1.68 5.607798716e+03 5.607798716e+03 1.70 4.850653152e+03 4.850653152e+03 1.72 4.203795045e+03 4.203795045e+03 1.74 3.650052287e+03 3.650052287e+03 1.76 3.175138273e+03 3.175138273e+03 1.78 2.767039102e+03 2.767039102e+03 1.80 2.415730053e+03 2.415730053e+03 1.82 2.112773759e+03 2.112773759e+03 1.84 1.851048829e+03 1.851048829e+03 1.86 1.624544595e+03 1.624544595e+03 1.88 1.428182587e+03 1.428182587e+03 1.90 1.257670887e+03 1.257670887e+03 1.92 1.109365885e+03 1.109365885e+03 1.94 9.801667446e+02 9.801667446e+02 1.96 8.674106910e+02 8.674106910e+02 1.98 7.688331833e+02 7.688331833e+02 2.00 6.825215067e+02 6.825215067e+02 2.02 6.068361453e+02 6.068361453e+02 2.04 5.403640388e+02 5.403640388e+02 2.06 4.818936127e+02 4.818936127e+02 2.08 4.303909593e+02 4.303909593e+02 2.10 3.849458989e+02 3.849458989e+02 2.12 3.447838643e+02 3.447838643e+02 2.14 3.092368457e+02 3.092368457e+02 2.16 2.777271900e+02 2.777271900e+02 2.18 2.497540474e+02 2.497540474e+02 2.20 2.248841788e+02 2.248841788e+02 2.22 2.027409085e+02 2.027409085e+02 2.24 1.829965094e+02 1.829965094e+02 2.26 1.653646808e+02 1.653646808e+02 2.28 1.495985147e+02 1.495985147e+02 2.30 1.354804996e+02 1.354804996e+02 2.32 1.228208562e+02 1.228208562e+02 2.34 1.114523813e+02 1.114523813e+02 2.36 1.012304451e+02 1.012304451e+02 2.38 9.202723928e+01 9.202723928e+01 2.40 8.373038965e+01 8.373038965e+01 2.42 7.624104989e+01 7.624104989e+01 2.44 6.947150826e+01 6.947150826e+01 2.46 6.334404631e+01 6.334404631e+01 2.48 5.779285276e+01 5.779285276e+01 2.50 5.275911008e+01 5.275911008e+01 2.52 4.818822007e+01 4.818822007e+01 2.54 4.403302705e+01 4.403302705e+01 2.56 4.025175316e+01 4.025175316e+01 2.58 3.680726177e+01 3.680726177e+01 2.60 3.366654282e+01 3.366654282e+01 2.62 3.080001102e+01 3.080001102e+01 2.64 2.818142753e+01 2.818142753e+01 2.66 2.578688394e+01 2.578688394e+01 2.68 2.359558851e+01 2.359558851e+01 2.70 2.158835982e+01 2.158835982e+01 2.72 1.974792114e+01 1.974792114e+01 2.74 1.806002914e+01 1.806002914e+01 2.76 1.651097872e+01 1.651097872e+01 2.78 1.508858365e+01 1.508858365e+01 2.80 1.378165111e+01 1.378165111e+01 2.82 1.258006353e+01 1.258006353e+01 2.84 1.147479527e+01 1.147479527e+01 2.86 1.045702041e+01 1.045702041e+01 2.88 9.519768690e+00 9.519768690e+00 2.90 8.656299179e+00 8.656299179e+00 2.92 7.860462444e+00 7.860462444e+00 2.94 7.126684303e+00 7.126684303e+00 2.96 6.449908964e+00 6.449908964e+00 2.98 5.825548000e+00 5.825548000e+00 3.00 5.249353220e+00 5.249353220e+00 3.02 4.717595995e+00 4.717595995e+00 3.04 4.226881070e+00 4.226881070e+00 3.06 3.774041096e+00 3.774041096e+00 3.08 3.356203559e+00 3.356203559e+00 3.10 2.970818113e+00 2.970818113e+00 3.12 2.615483559e+00 2.615483559e+00 3.14 2.288011504e+00 2.288011504e+00 3.16 1.986394910e+00 1.986394910e+00 3.18 1.708789042e+00 1.708789042e+00 3.20 1.453494336e+00 1.453494336e+00 3.22 1.218941050e+00 1.218941050e+00 3.24 1.003675602e+00 1.003675602e+00 3.26 8.063484803e-01 8.063484803e-01 3.28 6.257218393e-01 6.257218393e-01 3.30 4.606086668e-01 4.606086668e-01 3.32 3.099068647e-01 3.099068647e-01 3.34 1.725891331e-01 1.725891331e-01 3.36 4.769338579e-02 4.769338579e-02 3.38 -6.570070313e-02 -6.570070313e-02 3.40 -1.684466679e-01 -1.684466679e-01 3.42 -2.613190489e-01 -2.613190489e-01 3.44 -3.450946058e-01 -3.450946058e-01 3.46 -4.204582876e-01 -4.204582876e-01 3.48 -4.881437821e-01 -4.881437821e-01 3.50 -5.487462918e-01 -5.487462918e-01 3.52 -6.027335771e-01 -6.027335771e-01 3.54 -6.507218754e-01 -6.507218754e-01 3.56 -6.931580802e-01 -6.931580802e-01 3.58 -7.304876796e-01 -7.304876796e-01 3.60 -7.631485071e-01 -7.631485071e-01 3.62 -7.916368142e-01 -7.916368142e-01 3.64 -8.163304241e-01 -8.163304241e-01 3.66 -8.374325736e-01 -8.374325736e-01 3.68 -8.552564237e-01 -8.552564237e-01 3.70 -8.700875134e-01 -8.700875134e-01 3.72 -8.821858512e-01 -8.821858512e-01 3.74 -8.917879941e-01 -8.917879941e-01 3.76 -8.991090892e-01 -8.991090892e-01 3.78 -9.043448537e-01 -9.043448537e-01 3.80 -9.076734704e-01 -9.076734704e-01 3.82 -9.092573794e-01 -9.092573794e-01 3.84 -9.092724171e-01 -9.092724171e-01 3.86 -9.078227836e-01 -9.078227836e-01 3.88 -9.050305628e-01 -9.050305628e-01 3.90 -9.010120038e-01 -9.010120038e-01 3.92 -8.958742782e-01 -8.958742782e-01 3.94 -8.897164300e-01 -8.897164300e-01 3.96 -8.826302677e-01 -8.826302677e-01 3.98 -8.747014419e-01 -8.747014419e-01 4.00 -8.660095789e-01 -8.660095789e-01 4.02 -8.566290291e-01 -8.566290291e-01 4.04 -8.468598848e-01 -8.468598848e-01 4.06 -8.365149836e-01 -8.365149836e-01 4.08 -8.256276393e-01 -8.256276393e-01 4.10 -8.142639730e-01 -8.142639730e-01 4.12 -8.024847892e-01 -8.024847892e-01 4.14 -7.903460365e-01 -7.903460365e-01 4.16 -7.778991263e-01 -7.778991263e-01 4.18 -7.651912273e-01 -7.651912273e-01 4.20 -7.522655375e-01 -7.522655375e-01 4.22 -7.391615367e-01 -7.391615367e-01 4.24 -7.259152228e-01 -7.259152228e-01 4.26 -7.125593330e-01 -7.125593330e-01 4.28 -6.991235521e-01 -6.991235521e-01 4.30 -6.856347107e-01 -6.856347107e-01 4.32 -6.721304636e-01 -6.721304636e-01 4.34 -6.587164238e-01 -6.587164238e-01 4.36 -6.452924626e-01 -6.452924626e-01 4.38 -6.318792705e-01 -6.318792705e-01 4.40 -6.184951031e-01 -6.184951031e-01 4.42 -6.051559735e-01 -6.051559735e-01 4.44 -5.918784231e-01 -5.918784231e-01 4.46 -5.786744166e-01 -5.786744166e-01 4.48 -5.655509637e-01 -5.655509637e-01 4.50 -5.525171461e-01 -5.525171461e-01 4.52 -5.395807007e-01 -5.395807007e-01 4.54 -5.267481776e-01 -5.267481776e-01 4.56 -5.140250889e-01 -5.140250889e-01 4.58 -5.014160493e-01 -5.014160493e-01 4.60 -4.889249060e-01 -4.889249060e-01 4.62 -4.765542170e-01 -4.765542170e-01 4.64 -4.643012428e-01 -4.643012428e-01 4.66 -4.521750305e-01 -4.521750305e-01 4.68 -4.401805189e-01 -4.401805189e-01 4.70 -4.283160768e-01 -4.283160768e-01 4.72 -4.165826390e-01 -4.165826390e-01 4.74 -4.049816033e-01 -4.049816033e-01 4.76 -3.935143109e-01 -3.935143109e-01 4.78 -3.821820981e-01 -3.821820981e-01 4.80 -3.709863387e-01 -3.709863387e-01 4.82 -3.599284764e-01 -3.599284764e-01 4.84 -3.490099213e-01 -3.490099213e-01 4.86 -3.382325073e-01 -3.382325073e-01 4.88 -3.275980448e-01 -3.275980448e-01 4.90 -3.171084923e-01 -3.171084923e-01 4.92 -3.067659609e-01 -3.067659609e-01 4.94 -2.965727127e-01 -2.965727127e-01 4.96 -2.865311552e-01 -2.865311552e-01 4.98 -2.766438319e-01 -2.766438319e-01 5.00 -2.669134091e-01 -2.669134091e-01 5.02 -2.573426592e-01 -2.573426592e-01 5.04 -2.479344417e-01 -2.479344417e-01 5.06 -2.386916820e-01 -2.386916820e-01 5.08 -2.296173484e-01 -2.296173484e-01 5.10 -2.207144272e-01 -2.207144272e-01 5.12 -2.119858975e-01 -2.119858975e-01 5.14 -2.034347050e-01 -2.034347050e-01 5.16 -1.950637351e-01 -1.950637351e-01 5.18 -1.868922325e-01 -1.868922325e-01 5.20 -1.789442371e-01 -1.789442371e-01 5.22 -1.711765201e-01 -1.711765201e-01 5.24 -1.635924004e-01 -1.635924004e-01 5.26 -1.561949164e-01 -1.561949164e-01 5.28 -1.489868125e-01 -1.489868125e-01 5.30 -1.419705250e-01 -1.419705250e-01 5.32 -1.351481709e-01 -1.351481709e-01 5.34 -1.285215367e-01 -1.285215367e-01 5.36 -1.220920694e-01 -1.220920694e-01 5.38 -1.158608694e-01 -1.158608694e-01 5.40 -1.098286842e-01 -1.098286842e-01 5.42 -1.039959047e-01 -1.039959047e-01 5.44 -9.837331275e-02 -9.837331275e-02 5.46 -9.300465089e-02 -9.300465089e-02 5.48 -8.782541275e-02 -8.782541275e-02 5.50 -8.283549566e-02 -8.283549566e-02 5.52 -7.803441137e-02 -7.803441137e-02 5.54 -7.342124268e-02 -7.342124268e-02 5.56 -6.899465934e-02 -6.899465934e-02 5.58 -6.475293521e-02 -6.475293521e-02 5.60 -6.069396663e-02 -6.069396663e-02 5.62 -5.681529178e-02 -5.681529178e-02 5.64 -5.311411117e-02 -5.311411117e-02 5.66 -4.958730889e-02 -4.958730889e-02 5.68 -4.623147472e-02 -4.623147472e-02 5.70 -4.304292686e-02 -4.304292686e-02 5.72 -4.001773515e-02 -4.001773515e-02 5.74 -3.715174474e-02 -3.715174474e-02 5.76 -3.444059996e-02 -3.444059996e-02 5.78 -3.187976833e-02 -3.187976833e-02 5.80 -2.946456450e-02 -2.946456450e-02 5.82 -2.719017412e-02 -2.719017412e-02 5.84 -2.505167732e-02 -2.505167732e-02 5.86 -2.304407178e-02 -2.304407178e-02 5.88 -2.116229531e-02 -2.116229531e-02 5.90 -1.940124769e-02 -1.940124769e-02 5.92 -1.775581171e-02 -1.775581171e-02 5.94 -1.622095788e-02 -1.622095788e-02 5.96 -1.479236265e-02 -1.479236265e-02 5.98 -1.346398306e-02 -1.346398306e-02 6.00 -1.223084055e-02 -1.223084055e-02