# 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 = BrClNa2 # 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 3.789326166e+03 3.789326166e+03 1.28 3.281539740e+03 3.281539740e+03 1.30 2.848310582e+03 2.848310582e+03 1.32 2.477827839e+03 2.477827839e+03 1.34 2.160295689e+03 2.160295689e+03 1.36 1.887478546e+03 1.887478546e+03 1.38 1.652433234e+03 1.652433234e+03 1.40 1.449519442e+03 1.449519442e+03 1.42 1.274056675e+03 1.274056675e+03 1.44 1.121800796e+03 1.121800796e+03 1.46 9.895519451e+02 9.895519451e+02 1.48 8.745037638e+02 8.745037638e+02 1.50 7.740561417e+02 7.740561417e+02 1.52 6.861778332e+02 6.861778332e+02 1.54 6.093430374e+02 6.093430374e+02 1.56 5.419637300e+02 5.419637300e+02 1.58 4.826802863e+02 4.826802863e+02 1.60 4.304424382e+02 4.304424382e+02 1.62 3.844032541e+02 3.844032541e+02 1.64 3.437547521e+02 3.437547521e+02 1.66 3.077440684e+02 3.077440684e+02 1.68 2.758023243e+02 2.758023243e+02 1.70 2.474304344e+02 2.474304344e+02 1.72 2.222312218e+02 2.222312218e+02 1.74 1.998257760e+02 1.998257760e+02 1.76 1.798339914e+02 1.798339914e+02 1.78 1.619734212e+02 1.619734212e+02 1.80 1.460011057e+02 1.460011057e+02 1.82 1.317099366e+02 1.317099366e+02 1.84 1.189347675e+02 1.189347675e+02 1.86 1.074838873e+02 1.074838873e+02 1.88 9.719380025e+01 9.719380025e+01 1.90 8.793498859e+01 8.793498859e+01 1.92 7.959843480e+01 7.959843480e+01 1.94 7.208558451e+01 7.208558451e+01 1.96 6.531311711e+01 6.531311711e+01 1.98 5.921112157e+01 5.921112157e+01 2.00 5.369433508e+01 5.369433508e+01 2.02 4.870600769e+01 4.870600769e+01 2.04 4.418893389e+01 4.418893389e+01 2.06 4.009121196e+01 4.009121196e+01 2.08 3.636967198e+01 3.636967198e+01 2.10 3.298687275e+01 3.298687275e+01 2.12 2.990930169e+01 2.990930169e+01 2.14 2.710942458e+01 2.710942458e+01 2.16 2.455829275e+01 2.455829275e+01 2.18 2.222902490e+01 2.222902490e+01 2.20 2.010009861e+01 2.010009861e+01 2.22 1.815272865e+01 1.815272865e+01 2.24 1.637298466e+01 1.637298466e+01 2.26 1.474238156e+01 1.474238156e+01 2.28 1.324551588e+01 1.324551588e+01 2.30 1.187008292e+01 1.187008292e+01 2.32 1.060571337e+01 1.060571337e+01 2.34 9.442087211e+00 9.442087211e+00 2.36 8.371659992e+00 8.371659992e+00 2.38 7.390676106e+00 7.390676106e+00 2.40 6.486916599e+00 6.486916599e+00 2.42 5.654162117e+00 5.654162117e+00 2.44 4.886665084e+00 4.886665084e+00 2.46 4.179595590e+00 4.179595590e+00 2.48 3.528414958e+00 3.528414958e+00 2.50 2.928928077e+00 2.928928077e+00 2.52 2.377205322e+00 2.377205322e+00 2.54 1.870398711e+00 1.870398711e+00 2.56 1.404948200e+00 1.404948200e+00 2.58 9.776507362e-01 9.776507362e-01 2.60 5.860845535e-01 5.860845535e-01 2.62 2.267888911e-01 2.267888911e-01 2.64 -1.013944234e-01 -1.013944234e-01 2.66 -4.006931813e-01 -4.006931813e-01 2.68 -6.731536909e-01 -6.731536909e-01 2.70 -9.203661934e-01 -9.203661934e-01 2.72 -1.145743348e+00 -1.145743348e+00 2.74 -1.349599592e+00 -1.349599592e+00 2.76 -1.533445164e+00 -1.533445164e+00 2.78 -1.698797891e+00 -1.698797891e+00 2.80 -1.847039183e+00 -1.847039183e+00 2.82 -1.979487575e+00 -1.979487575e+00 2.84 -2.097227643e+00 -2.097227643e+00 2.86 -2.201497434e+00 -2.201497434e+00 2.88 -2.293147419e+00 -2.293147419e+00 2.90 -2.373084225e+00 -2.373084225e+00 2.92 -2.442207807e+00 -2.442207807e+00 2.94 -2.501324920e+00 -2.501324920e+00 2.96 -2.551175439e+00 -2.551175439e+00 2.98 -2.592400774e+00 -2.592400774e+00 3.00 -2.625697098e+00 -2.625697098e+00 3.02 -2.651583955e+00 -2.651583955e+00 3.04 -2.670449400e+00 -2.670449400e+00 3.06 -2.682915912e+00 -2.682915912e+00 3.08 -2.689431060e+00 -2.689431060e+00 3.10 -2.690389458e+00 -2.690389458e+00 3.12 -2.686157021e+00 -2.686157021e+00 3.14 -2.677075447e+00 -2.677075447e+00 3.16 -2.663466405e+00 -2.663466405e+00 3.18 -2.645635346e+00 -2.645635346e+00 3.20 -2.623874869e+00 -2.623874869e+00 3.22 -2.598345309e+00 -2.598345309e+00 3.24 -2.569506716e+00 -2.569506716e+00 3.26 -2.537648211e+00 -2.537648211e+00 3.28 -2.502961849e+00 -2.502961849e+00 3.30 -2.465692132e+00 -2.465692132e+00 3.32 -2.426099583e+00 -2.426099583e+00 3.34 -2.384445987e+00 -2.384445987e+00 3.36 -2.341000719e+00 -2.341000719e+00 3.38 -2.296227661e+00 -2.296227661e+00 3.40 -2.250055166e+00 -2.250055166e+00 3.42 -2.202732397e+00 -2.202732397e+00 3.44 -2.154497204e+00 -2.154497204e+00 3.46 -2.105575326e+00 -2.105575326e+00 3.48 -2.056179427e+00 -2.056179427e+00 3.50 -2.006508184e+00 -2.006508184e+00 3.52 -1.956745491e+00 -1.956745491e+00 3.54 -1.907059822e+00 -1.907059822e+00 3.56 -1.857603773e+00 -1.857603773e+00 3.58 -1.808513834e+00 -1.808513834e+00 3.60 -1.759910381e+00 -1.759910381e+00 3.62 -1.711897909e+00 -1.711897909e+00 3.64 -1.664565485e+00 -1.664565485e+00 3.66 -1.617987421e+00 -1.617987421e+00 3.68 -1.572224130e+00 -1.572224130e+00 3.70 -1.527323138e+00 -1.527323138e+00 3.72 -1.483319130e+00 -1.483319130e+00 3.74 -1.440238067e+00 -1.440238067e+00 3.76 -1.398096562e+00 -1.398096562e+00 3.78 -1.356902567e+00 -1.356902567e+00 3.80 -1.316657297e+00 -1.316657297e+00 3.82 -1.277356417e+00 -1.277356417e+00 3.84 -1.238988122e+00 -1.238988122e+00 3.86 -1.201542652e+00 -1.201542652e+00 3.88 -1.165006483e+00 -1.165006483e+00 3.90 -1.129363068e+00 -1.129363068e+00 3.92 -1.094594771e+00 -1.094594771e+00 3.94 -1.060683394e+00 -1.060683394e+00 3.96 -1.027633229e+00 -1.027633229e+00 3.98 -9.954978334e-01 -9.954978334e-01 4.00 -9.641440966e-01 -9.641440966e-01 4.02 -9.335559097e-01 -9.335559097e-01 4.04 -9.039502466e-01 -9.039502466e-01 4.06 -8.750630020e-01 -8.750630020e-01 4.08 -8.468514520e-01 -8.468514520e-01 4.10 -8.193114694e-01 -8.193114694e-01 4.12 -7.924375203e-01 -7.924375203e-01 4.14 -7.662227738e-01 -7.662227738e-01 4.16 -7.406592032e-01 -7.406592032e-01 4.18 -7.157376804e-01 -7.157376804e-01 4.20 -6.914480682e-01 -6.914480682e-01 4.22 -6.678554396e-01 -6.678554396e-01 4.24 -6.448777089e-01 -6.448777089e-01 4.26 -6.224776803e-01 -6.224776803e-01 4.28 -6.006454179e-01 -6.006454179e-01 4.30 -5.793699505e-01 -5.793699505e-01 4.32 -5.586394353e-01 -5.586394353e-01 4.34 -5.384413231e-01 -5.384413231e-01 4.36 -5.187625215e-01 -5.187625215e-01 4.38 -4.995895567e-01 -4.995895567e-01 4.40 -4.809087317e-01 -4.809087317e-01 4.42 -4.627062806e-01 -4.627062806e-01 4.44 -4.449685161e-01 -4.449685161e-01 4.46 -4.276819704e-01 -4.276819704e-01 4.48 -4.108335270e-01 -4.108335270e-01 4.50 -3.944105432e-01 -3.944105432e-01 4.52 -3.784009603e-01 -3.784009603e-01 4.54 -3.627934001e-01 -3.627934001e-01 4.56 -3.475761861e-01 -3.475761861e-01 4.58 -3.327407339e-01 -3.327407339e-01 4.60 -3.182781742e-01 -3.182781742e-01 4.62 -3.041804046e-01 -3.041804046e-01 4.64 -2.904392459e-01 -2.904392459e-01 4.66 -2.770501620e-01 -2.770501620e-01 4.68 -2.640080365e-01 -2.640080365e-01 4.70 -2.513086789e-01 -2.513086789e-01 4.72 -2.389487824e-01 -2.389487824e-01 4.74 -2.269258689e-01 -2.269258689e-01 4.76 -2.152377116e-01 -2.152377116e-01 4.78 -2.038830289e-01 -2.038830289e-01 4.80 -1.928622783e-01 -1.928622783e-01 4.82 -1.821754786e-01 -1.821754786e-01 4.84 -1.718230303e-01 -1.718230303e-01 4.86 -1.618056046e-01 -1.618056046e-01 4.88 -1.521860467e-01 -1.521860467e-01 4.90 -1.430301344e-01 -1.430301344e-01 4.92 -1.341866036e-01 -1.341866036e-01 4.94 -1.256587535e-01 -1.256587535e-01 4.96 -1.174493543e-01 -1.174493543e-01 4.98 -1.095605676e-01 -1.095605676e-01 5.00 -1.019938740e-01 -1.019938740e-01 5.02 -9.475001012e-02 -9.475001012e-02 5.04 -8.782891595e-02 -8.782891595e-02 5.06 -8.122969376e-02 -8.122969376e-02 5.08 -7.495057834e-02 -7.495057834e-02 5.10 -6.898891984e-02 -6.898891984e-02 5.12 -6.334117869e-02 -6.334117869e-02 5.14 -5.800293284e-02 -5.800293284e-02 5.16 -5.296893796e-02 -5.296893796e-02 5.18 -4.850695147e-02 -4.850695147e-02 5.20 -4.435151232e-02 -4.435151232e-02 5.22 -4.044693783e-02 -4.044693783e-02 5.24 -3.678786509e-02 -3.678786509e-02 5.26 -3.336808746e-02 -3.336808746e-02 5.28 -3.018063812e-02 -3.018063812e-02 5.30 -2.721787796e-02 -2.721787796e-02 5.32 -2.447158627e-02 -2.447158627e-02 5.34 -2.193305298e-02 -2.193305298e-02 5.36 -1.959317096e-02 -1.959317096e-02 5.38 -1.744252714e-02 -1.744252714e-02 5.40 -1.547149133e-02 -1.547149133e-02 5.42 -1.367030156e-02 -1.367030156e-02 5.44 -1.202914513e-02 -1.202914513e-02 5.46 -1.053823445e-02 -1.053823445e-02 5.48 -9.187877036e-03 -9.187877036e-03 5.50 -7.968539270e-03 -7.968539270e-03 5.52 -6.870903366e-03 -6.870903366e-03 5.54 -5.885917466e-03 -5.885917466e-03 5.56 -5.004838711e-03 -5.004838711e-03 5.58 -4.219269340e-03 -4.219269340e-03 5.60 -3.531856256e-03 -3.531856256e-03 5.62 -2.955855209e-03 -2.955855209e-03 5.64 -2.446434545e-03 -2.446434545e-03 5.66 -1.997489149e-03 -1.997489149e-03 5.68 -1.603278052e-03 -1.603278052e-03 5.70 -1.258429432e-03 -1.258429432e-03 5.72 -9.579410668e-04 -9.579410668e-04 5.74 -6.971767373e-04 -6.971767373e-04 5.76 -4.718591115e-04 -4.718591115e-04 5.78 -2.780596311e-04 -2.780596311e-04 5.80 -1.121859037e-04 -1.121859037e-04 5.82 1.548200990e-05 1.548200990e-05 5.84 1.442075249e-05 1.442075249e-05 5.86 1.336636436e-05 1.336636436e-05 5.88 1.237638586e-05 1.237638586e-05 5.90 1.144808624e-05 1.144808624e-05 5.92 1.057873784e-05 1.057873784e-05 5.94 9.765628738e-06 9.765628738e-06 5.96 9.006074358e-06 9.006074358e-06 5.98 8.297427724e-06 8.297427723e-06 6.00 7.637088650e-06 7.637088650e-06