# 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 = Cs2FId # 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 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 6.002625704e+05 6.002625704e+05 1.42 5.011779674e+05 5.011779674e+05 1.44 4.194993623e+05 4.194993623e+05 1.46 3.519869806e+05 3.519869806e+05 1.48 2.960378757e+05 2.960378757e+05 1.50 2.495533762e+05 2.495533762e+05 1.52 2.108369860e+05 2.108369860e+05 1.54 1.785127511e+05 1.785127511e+05 1.56 1.514623218e+05 1.514623218e+05 1.58 1.287735156e+05 1.287735156e+05 1.60 1.097011371e+05 1.097011371e+05 1.62 9.363421489e+04 9.363421489e+04 1.64 8.007064846e+04 8.007064846e+04 1.66 6.859703223e+04 6.859703223e+04 1.68 5.887202615e+04 5.887202615e+04 1.70 5.061315235e+04 5.061315235e+04 1.72 4.358615710e+04 4.358615710e+04 1.74 3.759621809e+04 3.759621809e+04 1.76 3.248112233e+04 3.248112233e+04 1.78 2.810548059e+04 2.810548059e+04 1.80 2.435601302e+04 2.435601302e+04 1.82 2.113768690e+04 2.113768690e+04 1.84 1.837084632e+04 1.837084632e+04 1.86 1.598837659e+04 1.598837659e+04 1.88 1.393370308e+04 1.393370308e+04 1.90 1.215902879e+04 1.215902879e+04 1.92 1.062396872e+04 1.062396872e+04 1.94 9.294252954e+03 9.294252954e+03 1.96 8.140803498e+03 8.140803498e+03 1.98 7.138844154e+03 7.138844154e+03 2.00 6.267344049e+03 6.267344049e+03 2.02 5.508337462e+03 5.508337462e+03 2.04 4.846460884e+03 4.846460884e+03 2.06 4.268566035e+03 4.268566035e+03 2.08 3.763365490e+03 3.763365490e+03 2.10 3.321202766e+03 3.321202766e+03 2.12 2.933770902e+03 2.933770902e+03 2.14 2.593903897e+03 2.593903897e+03 2.16 2.295437356e+03 2.295437356e+03 2.18 2.033049046e+03 2.033049046e+03 2.20 1.802131329e+03 1.802131329e+03 2.22 1.598704256e+03 1.598704256e+03 2.24 1.419317551e+03 1.419317551e+03 2.26 1.260975290e+03 1.260975290e+03 2.28 1.121076054e+03 1.121076054e+03 2.30 9.973573335e+02 9.973573335e+02 2.32 8.878492197e+02 8.878492197e+02 2.34 7.908268060e+02 7.908268060e+02 2.36 7.047939152e+02 7.047939152e+02 2.38 6.284499528e+02 6.284499528e+02 2.40 5.606476137e+02 5.606476137e+02 2.42 5.003867541e+02 5.003867541e+02 2.44 4.467860851e+02 4.467860851e+02 2.46 3.990775421e+02 3.990775421e+02 2.48 3.565837672e+02 3.565837672e+02 2.50 3.187094283e+02 3.187094283e+02 2.52 2.849256660e+02 2.849256660e+02 2.54 2.547744548e+02 2.547744548e+02 2.56 2.278510718e+02 2.278510718e+02 2.58 2.037962895e+02 2.037962895e+02 2.60 1.822918398e+02 1.822918398e+02 2.62 1.630579376e+02 1.630579376e+02 2.64 1.458465057e+02 1.458465057e+02 2.66 1.304376080e+02 1.304376080e+02 2.68 1.166364250e+02 1.166364250e+02 2.70 1.042702046e+02 1.042702046e+02 2.72 9.318473058e+01 9.318473058e+01 2.74 8.324253821e+01 8.324253821e+01 2.76 7.432354395e+01 7.432354395e+01 2.78 6.632088351e+01 6.632088351e+01 2.80 5.913846259e+01 5.913846259e+01 2.82 5.269067363e+01 5.269067363e+01 2.84 4.690119919e+01 4.690119919e+01 2.86 4.170195812e+01 4.170195812e+01 2.88 3.703229245e+01 3.703229245e+01 2.90 3.283738865e+01 3.283738865e+01 2.92 2.906909314e+01 2.906909314e+01 2.94 2.568417364e+01 2.568417364e+01 2.96 2.264387459e+01 2.264387459e+01 2.98 1.991327449e+01 1.991327449e+01 3.00 1.746115435e+01 1.746115435e+01 3.02 1.525957755e+01 1.525957755e+01 3.04 1.328191399e+01 1.328191399e+01 3.06 1.150696619e+01 1.150696619e+01 3.08 9.915134312e+00 9.915134312e+00 3.10 8.488228697e+00 8.488228697e+00 3.12 7.209900633e+00 7.209900633e+00 3.14 6.065402234e+00 6.065402234e+00 3.16 5.041568520e+00 5.041568520e+00 3.18 4.126461175e+00 4.126461175e+00 3.20 3.309364661e+00 3.309364661e+00 3.22 2.580681271e+00 2.580681271e+00 3.24 1.931513526e+00 1.931513526e+00 3.26 1.354133196e+00 1.354133196e+00 3.28 8.416058220e-01 8.416058220e-01 3.30 3.875642468e-01 3.875642468e-01 3.32 -1.373448614e-02 -1.373448614e-02 3.34 -3.675811440e-01 -3.675811440e-01 3.36 -6.786685997e-01 -6.786685997e-01 3.38 -9.510612329e-01 -9.510612329e-01 3.40 -1.188581429e+00 -1.188581429e+00 3.42 -1.394680989e+00 -1.394680989e+00 3.44 -1.572478357e+00 -1.572478357e+00 3.46 -1.725328671e+00 -1.725328671e+00 3.48 -1.855454017e+00 -1.855454017e+00 3.50 -1.964822536e+00 -1.964822536e+00 3.52 -2.055533384e+00 -2.055533384e+00 3.54 -2.129498776e+00 -2.129498776e+00 3.56 -2.188448348e+00 -2.188448348e+00 3.58 -2.233948490e+00 -2.233948490e+00 3.60 -2.267420310e+00 -2.267420310e+00 3.62 -2.290153792e+00 -2.290153792e+00 3.64 -2.303320426e+00 -2.303320426e+00 3.66 -2.307984465e+00 -2.307984465e+00 3.68 -2.305114752e+00 -2.305114752e+00 3.70 -2.295715295e+00 -2.295715295e+00 3.72 -2.280430734e+00 -2.280430734e+00 3.74 -2.259990927e+00 -2.259990927e+00 3.76 -2.235058189e+00 -2.235058189e+00 3.78 -2.206233057e+00 -2.206233057e+00 3.80 -2.174089484e+00 -2.174089484e+00 3.82 -2.139116602e+00 -2.139116602e+00 3.84 -2.101774282e+00 -2.101774282e+00 3.86 -2.062402631e+00 -2.062402631e+00 3.88 -2.021357486e+00 -2.021357486e+00 3.90 -1.978965416e+00 -1.978965416e+00 3.92 -1.935517995e+00 -1.935517995e+00 3.94 -1.891274667e+00 -1.891274667e+00 3.96 -1.846465418e+00 -1.846465418e+00 3.98 -1.801293266e+00 -1.801293266e+00 4.00 -1.755936611e+00 -1.755936611e+00 4.02 -1.710551424e+00 -1.710551424e+00 4.04 -1.665273327e+00 -1.665273327e+00 4.06 -1.620219535e+00 -1.620219535e+00 4.08 -1.575490684e+00 -1.575490684e+00 4.10 -1.531172552e+00 -1.531172552e+00 4.12 -1.487441838e+00 -1.487441838e+00 4.14 -1.444284809e+00 -1.444284809e+00 4.16 -1.401702458e+00 -1.401702458e+00 4.18 -1.359738266e+00 -1.359738266e+00 4.20 -1.318427600e+00 -1.318427600e+00 4.22 -1.277798801e+00 -1.277798801e+00 4.24 -1.237874190e+00 -1.237874190e+00 4.26 -1.198722786e+00 -1.198722786e+00 4.28 -1.160303673e+00 -1.160303673e+00 4.30 -1.122620297e+00 -1.122620297e+00 4.32 -1.085679214e+00 -1.085679214e+00 4.34 -1.049485068e+00 -1.049485068e+00 4.36 -1.014040133e+00 -1.014040133e+00 4.38 -9.793448969e-01 -9.793448969e-01 4.40 -9.453984720e-01 -9.453984720e-01 4.42 -9.121988828e-01 -9.121988828e-01 4.44 -8.797432998e-01 -8.797432998e-01 4.46 -8.480282327e-01 -8.480282327e-01 4.48 -8.170496863e-01 -8.170496863e-01 4.50 -7.868899873e-01 -7.868899873e-01 4.52 -7.574696190e-01 -7.574696190e-01 4.54 -7.287500869e-01 -7.287500869e-01 4.56 -7.007301387e-01 -7.007301387e-01 4.58 -6.734078371e-01 -6.734078371e-01 4.60 -6.467806464e-01 -6.467806464e-01 4.62 -6.208455049e-01 -6.208455049e-01 4.64 -5.955988839e-01 -5.955988839e-01 4.66 -5.710363879e-01 -5.710363879e-01 4.68 -5.471505464e-01 -5.471505464e-01 4.70 -5.239407986e-01 -5.239407986e-01 4.72 -5.014020595e-01 -5.014020595e-01 4.74 -4.795289221e-01 -4.795289221e-01 4.76 -4.583156619e-01 -4.583156619e-01 4.78 -4.377562359e-01 -4.377562359e-01 4.80 -4.178442781e-01 -4.178442781e-01 4.82 -3.985730906e-01 -3.985730906e-01 4.84 -3.799356339e-01 -3.799356339e-01 4.86 -3.619245146e-01 -3.619245146e-01 4.88 -3.445319731e-01 -3.445319731e-01 4.90 -3.277498715e-01 -3.277498715e-01 4.92 -3.115696828e-01 -3.115696828e-01 4.94 -2.959824811e-01 -2.959824811e-01 4.96 -2.809786951e-01 -2.809786951e-01 4.98 -2.665478036e-01 -2.665478036e-01 5.00 -2.526808336e-01 -2.526808336e-01 5.02 -2.393672062e-01 -2.393672062e-01 5.04 -2.265959426e-01 -2.265959426e-01 5.06 -2.143556739e-01 -2.143556739e-01 5.08 -2.026346555e-01 -2.026346555e-01 5.10 -1.914207859e-01 -1.914207859e-01 5.12 -1.807016287e-01 -1.807016287e-01 5.14 -1.704644390e-01 -1.704644390e-01 5.16 -1.606961929e-01 -1.606961929e-01 5.18 -1.513836204e-01 -1.513836204e-01 5.20 -1.425132483e-01 -1.425132483e-01 5.22 -1.341203970e-01 -1.341203970e-01 5.24 -1.261500437e-01 -1.261500437e-01 5.26 -1.185718119e-01 -1.185718119e-01 5.28 -1.113728252e-01 -1.113728252e-01 5.30 -1.045400848e-01 -1.045400848e-01 5.32 -9.806052088e-02 -9.806052088e-02 5.34 -9.192104232e-02 -9.192104232e-02 5.36 -8.610858427e-02 -8.610858427e-02 5.38 -8.061015377e-02 -8.061015377e-02 5.40 -7.541474033e-02 -7.541474033e-02 5.42 -7.053311412e-02 -7.053311412e-02 5.44 -6.592864090e-02 -6.592864090e-02 5.46 -6.158245345e-02 -6.158245345e-02 5.48 -5.748325540e-02 -5.748325540e-02 5.50 -5.361993658e-02 -5.361993658e-02 5.52 -4.998160596e-02 -4.998160596e-02 5.54 -4.655762042e-02 -4.655762042e-02 5.56 -4.333760925e-02 -4.333760925e-02 5.58 -4.031149469e-02 -4.031149469e-02 5.60 -3.746950853e-02 -3.746950853e-02 5.62 -3.480220512e-02 -3.480220512e-02 5.64 -3.230047090e-02 -3.230047090e-02 5.66 -2.995553088e-02 -2.995553088e-02 5.68 -2.775895220e-02 -2.775895220e-02 5.70 -2.570264515e-02 -2.570264515e-02 5.72 -2.377886187e-02 -2.377886187e-02 5.74 -2.198019307e-02 -2.198019307e-02 5.76 -2.029956303e-02 -2.029956303e-02 5.78 -1.875892505e-02 -1.875892505e-02 5.80 -1.737763851e-02 -1.737763851e-02 5.82 -1.608227306e-02 -1.608227306e-02 5.84 -1.486858492e-02 -1.486858492e-02 5.86 -1.373246165e-02 -1.373246165e-02 5.88 -1.266992338e-02 -1.266992338e-02 5.90 -1.167712360e-02 -1.167712360e-02 5.92 -1.075034959e-02 -1.075034959e-02 5.94 -9.886022479e-03 -9.886022479e-03 5.96 -9.080696899e-03 -9.080696899e-03 5.98 -8.331060347e-03 -8.331060347e-03 6.00 -7.633932190e-03 -7.633932190e-03