# 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 = F2KRb # 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 2.493651057e+05 2.493651057e+05 1.22 nan nan 1.24 nan nan 1.26 1.273266428e+05 1.273266428e+05 1.28 1.024745267e+05 1.024745267e+05 1.30 8.274266823e+04 8.274266823e+04 1.32 6.702163541e+04 6.702163541e+04 1.34 5.445290376e+04 5.445290376e+04 1.36 4.437225574e+04 4.437225574e+04 1.38 3.626104888e+04 3.626104888e+04 1.40 2.971400005e+04 2.971400005e+04 1.42 2.441432541e+04 2.441432541e+04 1.44 2.011207935e+04 2.011207935e+04 1.46 1.660884277e+04 1.660884277e+04 1.48 1.374904635e+04 1.374904635e+04 1.50 1.140850964e+04 1.140850964e+04 1.52 9.487970685e+03 9.487970685e+03 1.54 7.907754082e+03 7.907754082e+03 1.56 6.604772001e+03 6.604772001e+03 1.58 5.527899966e+03 5.527899966e+03 1.60 4.635862368e+03 4.635862368e+03 1.62 3.895225874e+03 3.895225874e+03 1.64 3.278791451e+03 3.278791451e+03 1.66 2.764843057e+03 2.764843057e+03 1.68 2.335522935e+03 2.335522935e+03 1.70 1.976186407e+03 1.976186407e+03 1.72 1.674797236e+03 1.674797236e+03 1.74 1.421434647e+03 1.421434647e+03 1.76 1.208140691e+03 1.208140691e+03 1.78 1.028294577e+03 1.028294577e+03 1.80 8.764150949e+02 8.764150949e+02 1.82 7.479393536e+02 7.479393536e+02 1.84 6.390770499e+02 6.390770499e+02 1.86 5.466385410e+02 5.466385410e+02 1.88 4.680666673e+02 4.680666673e+02 1.90 4.011992262e+02 4.011992262e+02 1.92 3.441858133e+02 3.441858133e+02 1.94 2.955260638e+02 2.955260638e+02 1.96 2.539399029e+02 2.539399029e+02 1.98 2.183517787e+02 2.183517787e+02 2.00 1.878568692e+02 1.878568692e+02 2.02 1.616804796e+02 1.616804796e+02 2.04 1.391834015e+02 1.391834015e+02 2.06 1.198387857e+02 1.198387857e+02 2.08 1.031819785e+02 1.031819785e+02 2.10 8.882666692e+01 8.882666692e+01 2.12 7.642775268e+01 7.642775268e+01 2.14 6.571315415e+01 6.571315415e+01 2.16 5.645533550e+01 5.645533550e+01 2.18 4.844917440e+01 4.844917440e+01 2.20 4.151963870e+01 4.151963870e+01 2.22 3.551730931e+01 3.551730931e+01 2.24 3.030017830e+01 3.030017830e+01 2.26 2.576847740e+01 2.576847740e+01 2.28 2.183754358e+01 2.183754358e+01 2.30 1.842599507e+01 1.842599507e+01 2.32 1.546409168e+01 1.546409168e+01 2.34 1.289100786e+01 1.289100786e+01 2.36 1.065544825e+01 1.065544825e+01 2.38 8.713140922e+00 8.713140922e+00 2.40 7.025612084e+00 7.025612084e+00 2.42 5.551553355e+00 5.551553355e+00 2.44 4.271414958e+00 4.271414958e+00 2.46 3.161039055e+00 3.161039055e+00 2.48 2.197569635e+00 2.197569635e+00 2.50 1.363253662e+00 1.363253662e+00 2.52 6.417385990e-01 6.417385990e-01 2.54 1.766725998e-02 1.766725998e-02 2.56 -5.249950354e-01 -5.249950354e-01 2.58 -9.909557646e-01 -9.909557646e-01 2.60 -1.389798472e+00 -1.389798472e+00 2.62 -1.729983877e+00 -1.729983877e+00 2.64 -2.018492463e+00 -2.018492463e+00 2.66 -2.261679479e+00 -2.261679479e+00 2.68 -2.465106337e+00 -2.465106337e+00 2.70 -2.633629753e+00 -2.633629753e+00 2.72 -2.771496394e+00 -2.771496394e+00 2.74 -2.882408022e+00 -2.882408022e+00 2.76 -2.969644773e+00 -2.969644773e+00 2.78 -3.036071413e+00 -3.036071413e+00 2.80 -3.084495858e+00 -3.084495858e+00 2.82 -3.116821994e+00 -3.116821994e+00 2.84 -3.134954265e+00 -3.134954265e+00 2.86 -3.140642147e+00 -3.140642147e+00 2.88 -3.136906579e+00 -3.136906579e+00 2.90 -3.123491631e+00 -3.123491631e+00 2.92 -3.101547038e+00 -3.101547038e+00 2.94 -3.072203742e+00 -3.072203742e+00 2.96 -3.036469057e+00 -3.036469057e+00 2.98 -2.995241151e+00 -2.995241151e+00 3.00 -2.949321454e+00 -2.949321454e+00 3.02 -2.899589647e+00 -2.899589647e+00 3.04 -2.847685437e+00 -2.847685437e+00 3.06 -2.792995975e+00 -2.792995975e+00 3.08 -2.735809367e+00 -2.735809367e+00 3.10 -2.676576819e+00 -2.676576819e+00 3.12 -2.615743048e+00 -2.615743048e+00 3.14 -2.553701241e+00 -2.553701241e+00 3.16 -2.490791253e+00 -2.490791253e+00 3.18 -2.427429869e+00 -2.427429869e+00 3.20 -2.363763347e+00 -2.363763347e+00 3.22 -2.299988500e+00 -2.299988500e+00 3.24 -2.236341240e+00 -2.236341240e+00 3.26 -2.173083369e+00 -2.173083369e+00 3.28 -2.110222106e+00 -2.110222106e+00 3.30 -2.047895439e+00 -2.047895439e+00 3.32 -1.986222331e+00 -1.986222331e+00 3.34 -1.925305303e+00 -1.925305303e+00 3.36 -1.865232747e+00 -1.865232747e+00 3.38 -1.806080980e+00 -1.806080980e+00 3.40 -1.747916051e+00 -1.747916051e+00 3.42 -1.690794898e+00 -1.690794898e+00 3.44 -1.634767716e+00 -1.634767716e+00 3.46 -1.579878459e+00 -1.579878459e+00 3.48 -1.526165403e+00 -1.526165403e+00 3.50 -1.473661862e+00 -1.473661862e+00 3.52 -1.422396191e+00 -1.422396191e+00 3.54 -1.372395184e+00 -1.372395184e+00 3.56 -1.323681749e+00 -1.323681749e+00 3.58 -1.276274694e+00 -1.276274694e+00 3.60 -1.230221136e+00 -1.230221136e+00 3.62 -1.185558981e+00 -1.185558981e+00 3.64 -1.142218341e+00 -1.142218341e+00 3.66 -1.100208970e+00 -1.100208970e+00 3.68 -1.059541179e+00 -1.059541179e+00 3.70 -1.020463525e+00 -1.020463525e+00 3.72 -9.826690753e-01 -9.826690753e-01 3.74 -9.461592194e-01 -9.461592194e-01 3.76 -9.109306699e-01 -9.109306699e-01 3.78 -8.772003593e-01 -8.772003593e-01 3.80 -8.447032570e-01 -8.447032570e-01 3.82 -8.134195082e-01 -8.134195082e-01 3.84 -7.833317477e-01 -7.833317477e-01 3.86 -7.544184989e-01 -7.544184989e-01 3.88 -7.266545855e-01 -7.266545855e-01 3.90 -7.000115541e-01 -7.000115541e-01 3.92 -6.744581072e-01 -6.744581072e-01 3.94 -6.499605367e-01 -6.499605367e-01 3.96 -6.264831563e-01 -6.264831563e-01 3.98 -6.040563885e-01 -6.040563885e-01 4.00 -5.826984242e-01 -5.826984242e-01 4.02 -5.622164667e-01 -5.622164667e-01 4.04 -5.425746162e-01 -5.425746162e-01 4.06 -5.237361965e-01 -5.237361965e-01 4.08 -5.056645459e-01 -5.056645459e-01 4.10 -4.883233205e-01 -4.883233205e-01 4.12 -4.716767629e-01 -4.716767629e-01 4.14 -4.556899352e-01 -4.556899352e-01 4.16 -4.403289167e-01 -4.403289167e-01 4.18 -4.255609669e-01 -4.255609669e-01 4.20 -4.113546527e-01 -4.113546527e-01 4.22 -3.976799447e-01 -3.976799447e-01 4.24 -3.845082813e-01 -3.845082813e-01 4.26 -3.718126057e-01 -3.718126057e-01 4.28 -3.595673769e-01 -3.595673769e-01 4.30 -3.477485588e-01 -3.477485588e-01 4.32 -3.363398058e-01 -3.363398058e-01 4.34 -3.253624499e-01 -3.253624499e-01 4.36 -3.147370903e-01 -3.147370903e-01 4.38 -3.044469877e-01 -3.044469877e-01 4.40 -2.944764052e-01 -2.944764052e-01 4.42 -2.848105448e-01 -2.848105448e-01 4.44 -2.754354902e-01 -2.754354902e-01 4.46 -2.663381493e-01 -2.663381493e-01 4.48 -2.575061962e-01 -2.575061962e-01 4.50 -2.489752436e-01 -2.489752436e-01 4.52 -2.406943827e-01 -2.406943827e-01 4.54 -2.326348120e-01 -2.326348120e-01 4.56 -2.247885733e-01 -2.247885733e-01 4.58 -2.171479979e-01 -2.171479979e-01 4.60 -2.097057032e-01 -2.097057032e-01 4.62 -2.025254060e-01 -2.025254060e-01 4.64 -1.956723192e-01 -1.956723192e-01 4.66 -1.889657225e-01 -1.889657225e-01 4.68 -1.824031018e-01 -1.824031018e-01 4.70 -1.759818879e-01 -1.759818879e-01 4.72 -1.696994972e-01 -1.696994972e-01 4.74 -1.635533707e-01 -1.635533707e-01 4.76 -1.575410117e-01 -1.575410117e-01 4.78 -1.516600198e-01 -1.516600198e-01 4.80 -1.459081217e-01 -1.459081217e-01 4.82 -1.402831914e-01 -1.402831914e-01 4.84 -1.347830605e-01 -1.347830605e-01 4.86 -1.294062489e-01 -1.294062489e-01 4.88 -1.241656165e-01 -1.241656165e-01 4.90 -1.190962768e-01 -1.190962768e-01 4.92 -1.141360034e-01 -1.141360034e-01 4.94 -1.092851767e-01 -1.092851767e-01 4.96 -1.045438031e-01 -1.045438031e-01 4.98 -9.991279314e-02 -9.991279314e-02 5.00 -9.539286206e-02 -9.539286206e-02 5.02 -9.098465009e-02 -9.098465009e-02 5.04 -8.668884636e-02 -8.668884636e-02 5.06 -8.250617389e-02 -8.250617389e-02 5.08 -7.843737174e-02 -7.843737174e-02 5.10 -7.448317511e-02 -7.448317511e-02 5.12 -7.064429378e-02 -7.064429378e-02 5.14 -6.692138974e-02 -6.692138974e-02 5.16 -6.331505433e-02 -6.331505433e-02 5.18 -5.982578567e-02 -5.982578567e-02 5.20 -5.645396669e-02 -5.645396669e-02 5.22 -5.327671640e-02 -5.327671640e-02 5.24 -5.022318936e-02 -5.022318936e-02 5.26 -4.727460835e-02 -4.727460835e-02 5.28 -4.443227835e-02 -4.443227835e-02 5.30 -4.169714439e-02 -4.169714439e-02 5.32 -3.906979285e-02 -3.906979285e-02 5.34 -3.655045549e-02 -3.655045549e-02 5.36 -3.413901611e-02 -3.413901611e-02 5.38 -3.183501960e-02 -3.183501960e-02 5.40 -2.963768342e-02 -2.963768342e-02 5.42 -2.754591112e-02 -2.754591112e-02 5.44 -2.555830796e-02 -2.555830796e-02 5.46 -2.367319819e-02 -2.367319819e-02 5.48 -2.188864384e-02 -2.188864384e-02 5.50 -2.020246489e-02 -2.020246489e-02 5.52 -1.861226039e-02 -1.861226039e-02 5.54 -1.711543040e-02 -1.711543040e-02 5.56 -1.570919850e-02 -1.570919850e-02 5.58 -1.439063457e-02 -1.439063457e-02 5.60 -1.315667762e-02 -1.315667762e-02 5.62 -1.200415856e-02 -1.200415856e-02 5.64 -1.092982245e-02 -1.092982245e-02 5.66 -9.930350338e-03 -9.930350338e-03 5.68 -9.002380256e-03 -9.002380256e-03 5.70 -8.142527354e-03 -8.142527354e-03 5.72 -7.347402991e-03 -7.347402991e-03 5.74 -6.613632671e-03 -6.613632671e-03 5.76 -5.937872720e-03 -5.937872720e-03 5.78 -5.316825635e-03 -5.316825635e-03 5.80 -4.747254049e-03 -4.747254049e-03 5.82 -4.225993274e-03 -4.225993274e-03 5.84 -3.749962408e-03 -3.749962408e-03 5.86 -3.316174004e-03 -3.316174004e-03 5.88 -2.921742322e-03 -2.921742322e-03 5.90 -2.563890204e-03 -2.563890204e-03 5.92 -2.239954594e-03 -2.239954594e-03 5.94 -1.947390795e-03 -1.947390795e-03 5.96 -1.683775500e-03 -1.683775500e-03 5.98 -1.446808695e-03 -1.446808695e-03 6.00 -1.234314496e-03 -1.234314496e-03