# 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 = BrIdNa2 # 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 5.788734079e+03 5.788734079e+03 1.32 nan nan 1.34 4.364345244e+03 4.364345244e+03 1.36 3.802779571e+03 3.802779571e+03 1.38 3.320939667e+03 3.320939667e+03 1.40 2.906270463e+03 2.906270463e+03 1.42 2.548936720e+03 2.548936720e+03 1.44 2.240059568e+03 2.240059568e+03 1.46 1.972391917e+03 1.972391917e+03 1.48 1.740267955e+03 1.740267955e+03 1.50 1.538278978e+03 1.538278978e+03 1.52 1.362144457e+03 1.362144457e+03 1.54 1.208463165e+03 1.208463165e+03 1.56 1.073996948e+03 1.073996948e+03 1.58 9.560334031e+02 9.560334031e+02 1.60 8.524151538e+02 8.524151538e+02 1.62 7.612380432e+02 7.612380432e+02 1.64 6.808633045e+02 6.808633045e+02 1.66 6.098400778e+02 6.098400778e+02 1.68 5.470529169e+02 5.470529169e+02 1.70 4.913812072e+02 4.913812072e+02 1.72 4.419626018e+02 4.419626018e+02 1.74 3.980118123e+02 3.980118123e+02 1.76 3.588844868e+02 3.588844868e+02 1.78 3.239841647e+02 3.239841647e+02 1.80 2.928016069e+02 2.928016069e+02 1.82 2.649118849e+02 2.649118849e+02 1.84 2.399650193e+02 2.399650193e+02 1.86 2.175801707e+02 2.175801707e+02 1.88 1.974638127e+02 1.974638127e+02 1.90 1.793631885e+02 1.793631885e+02 1.92 1.630595661e+02 1.630595661e+02 1.94 1.483568585e+02 1.483568585e+02 1.96 1.350878092e+02 1.350878092e+02 1.98 1.231191019e+02 1.231191019e+02 2.00 1.122927481e+02 1.122927481e+02 2.02 1.024813720e+02 1.024813720e+02 2.04 9.358198496e+01 9.358198496e+01 2.06 8.550047978e+01 8.550047978e+01 2.08 7.815532470e+01 7.815532470e+01 2.10 7.147474657e+01 7.147474657e+01 2.12 6.539302866e+01 6.539302866e+01 2.14 5.986017346e+01 5.986017346e+01 2.16 5.481374783e+01 5.481374783e+01 2.18 5.020414463e+01 5.020414463e+01 2.20 4.598962952e+01 4.598962952e+01 2.22 4.213236941e+01 4.213236941e+01 2.24 3.859811032e+01 3.859811032e+01 2.26 3.535738356e+01 3.535738356e+01 2.28 3.238334876e+01 3.238334876e+01 2.30 2.965139492e+01 2.965139492e+01 2.32 2.714075127e+01 2.714075127e+01 2.34 2.483030195e+01 2.483030195e+01 2.36 2.270175847e+01 2.270175847e+01 2.38 2.074359343e+01 2.074359343e+01 2.40 1.893560266e+01 1.893560266e+01 2.42 1.726499939e+01 1.726499939e+01 2.44 1.572013813e+01 1.572013813e+01 2.46 1.429089998e+01 1.429089998e+01 2.48 1.296813340e+01 1.296813340e+01 2.50 1.174345800e+01 1.174345800e+01 2.52 1.060887886e+01 1.060887886e+01 2.54 9.557853300e+00 9.557853300e+00 2.56 8.584374563e+00 8.584374563e+00 2.58 7.683834888e+00 7.683834888e+00 2.60 6.849138915e+00 6.849138915e+00 2.62 6.075690877e+00 6.075690877e+00 2.64 5.359373864e+00 5.359373864e+00 2.66 4.696080179e+00 4.696080179e+00 2.68 4.082208014e+00 4.082208014e+00 2.70 3.514840189e+00 3.514840189e+00 2.72 2.989125734e+00 2.989125734e+00 2.74 2.503430407e+00 2.503430407e+00 2.76 2.054657334e+00 2.054657334e+00 2.78 1.640506088e+00 1.640506088e+00 2.80 1.258871214e+00 1.258871214e+00 2.82 9.074434700e-01 9.074434700e-01 2.84 5.842208119e-01 5.842208119e-01 2.86 2.872543936e-01 2.872543936e-01 2.88 1.478507020e-02 1.478507020e-02 2.90 -2.349179292e-01 -2.349179292e-01 2.92 -4.632897744e-01 -4.632897744e-01 2.94 -6.725908746e-01 -6.725908746e-01 2.96 -8.635590243e-01 -8.635590243e-01 2.98 -1.037391312e+00 -1.037391312e+00 3.00 -1.195301165e+00 -1.195301165e+00 3.02 -1.338350493e+00 -1.338350493e+00 3.04 -1.467584240e+00 -1.467584240e+00 3.06 -1.583973053e+00 -1.583973053e+00 3.08 -1.688389870e+00 -1.688389870e+00 3.10 -1.781678453e+00 -1.781678453e+00 3.12 -1.864644157e+00 -1.864644157e+00 3.14 -1.938002154e+00 -1.938002154e+00 3.16 -2.002414659e+00 -2.002414659e+00 3.18 -2.058530189e+00 -2.058530189e+00 3.20 -2.106914126e+00 -2.106914126e+00 3.22 -2.147880785e+00 -2.147880785e+00 3.24 -2.182145655e+00 -2.182145655e+00 3.26 -2.210167204e+00 -2.210167204e+00 3.28 -2.232307787e+00 -2.232307787e+00 3.30 -2.248961503e+00 -2.248961503e+00 3.32 -2.260496092e+00 -2.260496092e+00 3.34 -2.267262503e+00 -2.267262503e+00 3.36 -2.269586585e+00 -2.269586585e+00 3.38 -2.267755670e+00 -2.267755670e+00 3.40 -2.262061932e+00 -2.262061932e+00 3.42 -2.252777984e+00 -2.252777984e+00 3.44 -2.240162613e+00 -2.240162613e+00 3.46 -2.224462490e+00 -2.224462490e+00 3.48 -2.205914960e+00 -2.205914960e+00 3.50 -2.184727748e+00 -2.184727748e+00 3.52 -2.161131816e+00 -2.161131816e+00 3.54 -2.135333889e+00 -2.135333889e+00 3.56 -2.107642893e+00 -2.107642893e+00 3.58 -2.078171396e+00 -2.078171396e+00 3.60 -2.047024462e+00 -2.047024462e+00 3.62 -2.014383418e+00 -2.014383418e+00 3.64 -1.980420547e+00 -1.980420547e+00 3.66 -1.945299415e+00 -1.945299415e+00 3.68 -1.909175146e+00 -1.909175146e+00 3.70 -1.872194648e+00 -1.872194648e+00 3.72 -1.834495557e+00 -1.834495557e+00 3.74 -1.796209727e+00 -1.796209727e+00 3.76 -1.757461168e+00 -1.757461168e+00 3.78 -1.718365530e+00 -1.718365530e+00 3.80 -1.679030989e+00 -1.679030989e+00 3.82 -1.639558367e+00 -1.639558367e+00 3.84 -1.600041260e+00 -1.600041260e+00 3.86 -1.560566181e+00 -1.560566181e+00 3.88 -1.521212714e+00 -1.521212714e+00 3.90 -1.482053699e+00 -1.482053699e+00 3.92 -1.443155436e+00 -1.443155436e+00 3.94 -1.404577915e+00 -1.404577915e+00 3.96 -1.366397715e+00 -1.366397715e+00 3.98 -1.328730872e+00 -1.328730872e+00 4.00 -1.291506373e+00 -1.291506373e+00 4.02 -1.254765925e+00 -1.254765925e+00 4.04 -1.218545350e+00 -1.218545350e+00 4.06 -1.182875569e+00 -1.182875569e+00 4.08 -1.147782996e+00 -1.147782996e+00 4.10 -1.113289931e+00 -1.113289931e+00 4.12 -1.079414943e+00 -1.079414943e+00 4.14 -1.046173230e+00 -1.046173230e+00 4.16 -1.013576973e+00 -1.013576973e+00 4.18 -9.816356582e-01 -9.816356582e-01 4.20 -9.503563746e-01 -9.503563746e-01 4.22 -9.198196012e-01 -9.198196012e-01 4.24 -8.899585943e-01 -8.899585943e-01 4.26 -8.607506202e-01 -8.607506202e-01 4.28 -8.321988921e-01 -8.321988921e-01 4.30 -8.043048094e-01 -8.043048094e-01 4.32 -7.770681516e-01 -7.770681516e-01 4.34 -7.504872455e-01 -7.504872455e-01 4.36 -7.245591098e-01 -7.245591098e-01 4.38 -6.992795790e-01 -6.992795790e-01 4.40 -6.746434101e-01 -6.746434101e-01 4.42 -6.506443739e-01 -6.506443739e-01 4.44 -6.272753367e-01 -6.272753367e-01 4.46 -6.045283325e-01 -6.045283325e-01 4.48 -5.823946300e-01 -5.823946300e-01 4.50 -5.609515017e-01 -5.609515017e-01 4.52 -5.401140246e-01 -5.401140246e-01 4.54 -5.198379409e-01 -5.198379409e-01 4.56 -5.001148728e-01 -5.001148728e-01 4.58 -4.809373293e-01 -4.809373293e-01 4.60 -4.622964004e-01 -4.622964004e-01 4.62 -4.441821066e-01 -4.441821066e-01 4.64 -4.265838638e-01 -4.265838638e-01 4.66 -4.094906216e-01 -4.094906216e-01 4.68 -3.928909896e-01 -3.928909896e-01 4.70 -3.767733583e-01 -3.767733583e-01 4.72 -3.611260147e-01 -3.611260147e-01 4.74 -3.459372505e-01 -3.459372505e-01 4.76 -3.311949558e-01 -3.311949558e-01 4.78 -3.168874848e-01 -3.168874848e-01 4.80 -3.030046245e-01 -3.030046245e-01 4.82 -2.895355893e-01 -2.895355893e-01 4.84 -2.764700099e-01 -2.764700099e-01 4.86 -2.637979845e-01 -2.637979845e-01 4.88 -2.515101192e-01 -2.515101192e-01 4.90 -2.395975562e-01 -2.395975562e-01 4.92 -2.280519915e-01 -2.280519915e-01 4.94 -2.168656818e-01 -2.168656818e-01 4.96 -2.060313150e-01 -2.060313150e-01 4.98 -1.955418362e-01 -1.955418362e-01 5.00 -1.853917331e-01 -1.853917331e-01 5.02 -1.755753610e-01 -1.755753610e-01 5.04 -1.660875237e-01 -1.660875237e-01 5.06 -1.569234277e-01 -1.569234277e-01 5.08 -1.480786304e-01 -1.480786304e-01 5.10 -1.395489846e-01 -1.395489846e-01 5.12 -1.313305796e-01 -1.313305796e-01 5.14 -1.234196805e-01 -1.234196805e-01 5.16 -1.158128668e-01 -1.158128668e-01 5.18 -1.087799699e-01 -1.087799699e-01 5.20 -1.020593441e-01 -1.020593441e-01 5.22 -9.559916518e-02 -9.559916518e-02 5.24 -8.939865549e-02 -8.939865549e-02 5.26 -8.345664739e-02 -8.345664739e-02 5.28 -7.777155155e-02 -7.777155155e-02 5.30 -7.234133117e-02 -7.234133117e-02 5.32 -6.716348211e-02 -6.716348211e-02 5.34 -6.223501939e-02 -6.223501939e-02 5.36 -5.755247009e-02 -5.755247009e-02 5.38 -5.311187282e-02 -5.311187282e-02 5.40 -4.890878354e-02 -4.890878354e-02 5.42 -4.493828766e-02 -4.493828766e-02 5.44 -4.119501797e-02 -4.119501797e-02 5.46 -3.767317804e-02 -3.767317804e-02 5.48 -3.436657073e-02 -3.436657073e-02 5.50 -3.126863095e-02 -3.126863095e-02 5.52 -2.837246237e-02 -2.837246237e-02 5.54 -2.567087720e-02 -2.567087720e-02 5.56 -2.315643847e-02 -2.315643847e-02 5.58 -2.082150409e-02 -2.082150409e-02 5.60 -1.870234004e-02 -1.870234004e-02 5.62 -1.690071352e-02 -1.690071352e-02 5.64 -1.523145747e-02 -1.523145747e-02 5.66 -1.368877310e-02 -1.368877310e-02 5.68 -1.226673312e-02 -1.226673312e-02 5.70 -1.095929795e-02 -1.095929795e-02 5.72 -9.760365775e-03 -9.760365775e-03 5.74 -8.663819603e-03 -8.663819603e-03 5.76 -7.663570812e-03 -7.663570812e-03 5.78 -6.753599058e-03 -6.753599058e-03 5.80 -5.927988292e-03 -5.927988292e-03 5.82 -5.180958790e-03 -5.180958790e-03 5.84 -4.506895159e-03 -4.506895159e-03 5.86 -3.900370328e-03 -3.900370328e-03 5.88 -3.356165593e-03 -3.356165593e-03 5.90 -2.869286848e-03 -2.869286848e-03 5.92 -2.434977166e-03 -2.434977166e-03 5.94 -2.048725926e-03 -2.048725926e-03 5.96 -1.706274736e-03 -1.706274736e-03 5.98 -1.403620389e-03 -1.403620389e-03 6.00 -1.137015141e-03 -1.137015141e-03