# 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 = CsFRb2 # 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 1.685239754e+05 1.685239754e+05 1.28 1.356233015e+05 1.356233015e+05 1.30 1.095232332e+05 1.095232332e+05 1.32 8.874501572e+04 8.874501572e+04 1.34 7.214574920e+04 7.214574920e+04 1.36 5.884094856e+04 5.884094856e+04 1.38 4.814209482e+04 4.814209482e+04 1.40 3.951102256e+04 3.951102256e+04 1.42 3.252673721e+04 3.252673721e+04 1.44 2.685810346e+04 2.685810346e+04 1.46 2.224338508e+04 2.224338508e+04 1.48 1.847596383e+04 1.847596383e+04 1.50 1.539169738e+04 1.539169738e+04 1.52 1.285965076e+04 1.285965076e+04 1.54 1.077510943e+04 1.077510943e+04 1.56 9.054590048e+03 9.054590048e+03 1.58 7.630818174e+03 7.630818174e+03 1.60 6.449546180e+03 6.449546180e+03 1.62 5.466913196e+03 5.466913196e+03 1.64 4.647440463e+03 4.647440463e+03 1.66 3.962341192e+03 3.962341192e+03 1.68 3.388161722e+03 3.388161722e+03 1.70 2.905746719e+03 2.905746719e+03 1.72 2.499384752e+03 2.499384752e+03 1.74 2.156171767e+03 2.156171767e+03 1.76 1.865682704e+03 1.865682704e+03 1.78 1.619209214e+03 1.619209214e+03 1.80 1.409558908e+03 1.409558908e+03 1.82 1.230777538e+03 1.230777538e+03 1.84 1.077930297e+03 1.077930297e+03 1.86 9.468918049e+02 9.468918049e+02 1.88 8.342935525e+02 8.342935525e+02 1.90 7.373042381e+02 7.373042381e+02 1.92 6.535429196e+02 6.535429196e+02 1.94 5.810149428e+02 5.810149428e+02 1.96 5.180465521e+02 5.180465521e+02 1.98 4.632322055e+02 4.632322055e+02 2.00 4.153888410e+02 4.153888410e+02 2.02 3.735089201e+02 3.735089201e+02 2.04 3.367518502e+02 3.367518502e+02 2.06 3.044110117e+02 3.044110117e+02 2.08 2.758750666e+02 2.758750666e+02 2.10 2.506304258e+02 2.506304258e+02 2.12 2.282374602e+02 2.282374602e+02 2.14 2.083181533e+02 2.083181533e+02 2.16 1.905533886e+02 1.905533886e+02 2.18 1.746676682e+02 1.746676682e+02 2.20 1.604243219e+02 1.604243219e+02 2.22 1.476198552e+02 1.476198552e+02 2.24 1.360692720e+02 1.360692720e+02 2.26 1.256278697e+02 1.256278697e+02 2.28 1.161709336e+02 1.161709336e+02 2.30 1.075850902e+02 1.075850902e+02 2.32 9.977155576e+01 9.977155576e+01 2.34 9.264424626e+01 9.264424626e+01 2.36 8.612754102e+01 8.612754102e+01 2.38 8.015685891e+01 8.015685891e+01 2.40 7.467544508e+01 7.467544508e+01 2.42 6.963335407e+01 6.963335407e+01 2.44 6.498676438e+01 6.498676438e+01 2.46 6.069714526e+01 6.069714526e+01 2.48 5.672953097e+01 5.672953097e+01 2.50 5.305512104e+01 5.305512104e+01 2.52 4.964743590e+01 4.964743590e+01 2.54 4.648200051e+01 4.648200051e+01 2.56 4.353521331e+01 4.353521331e+01 2.58 4.079258813e+01 4.079258813e+01 2.60 3.823710098e+01 3.823710098e+01 2.62 3.585352706e+01 3.585352706e+01 2.64 3.362867245e+01 3.362867245e+01 2.66 3.155017668e+01 3.155017668e+01 2.68 2.960689219e+01 2.960689219e+01 2.70 2.778867514e+01 2.778867514e+01 2.72 2.608622199e+01 2.608622199e+01 2.74 2.449143024e+01 2.449143024e+01 2.76 2.299664954e+01 2.299664954e+01 2.78 2.159487581e+01 2.159487581e+01 2.80 2.027968407e+01 2.027968407e+01 2.82 1.904516702e+01 1.904516702e+01 2.84 1.788581552e+01 1.788581552e+01 2.86 1.679638172e+01 1.679638172e+01 2.88 1.577262829e+01 1.577262829e+01 2.90 1.481021512e+01 1.481021512e+01 2.92 1.390513291e+01 1.390513291e+01 2.94 1.305366403e+01 1.305366403e+01 2.96 1.225235833e+01 1.225235833e+01 2.98 1.149801181e+01 1.149801181e+01 3.00 1.078764775e+01 1.078764775e+01 3.02 1.011849972e+01 1.011849972e+01 3.04 9.487183805e+00 9.487183805e+00 3.06 8.892114964e+00 8.892114964e+00 3.08 8.331233290e+00 8.331233290e+00 3.10 7.802450637e+00 7.802450637e+00 3.12 7.303830547e+00 7.303830547e+00 3.14 6.833580683e+00 6.833580683e+00 3.16 6.389875568e+00 6.389875568e+00 3.18 5.971225016e+00 5.971225016e+00 3.20 5.576237622e+00 5.576237622e+00 3.22 5.203629242e+00 5.203629242e+00 3.24 4.852111179e+00 4.852111179e+00 3.26 4.520432022e+00 4.520432022e+00 3.28 4.207623553e+00 4.207623553e+00 3.30 3.912655510e+00 3.912655510e+00 3.32 3.634563341e+00 3.634563341e+00 3.34 3.372440368e+00 3.372440368e+00 3.36 3.125435803e+00 3.125435803e+00 3.38 2.892748214e+00 2.892748214e+00 3.40 2.673621028e+00 2.673621028e+00 3.42 2.467338506e+00 2.467338506e+00 3.44 2.273222174e+00 2.273222174e+00 3.46 2.090627694e+00 2.090627694e+00 3.48 1.918942139e+00 1.918942139e+00 3.50 1.757581786e+00 1.757581786e+00 3.52 1.605990213e+00 1.605990213e+00 3.54 1.463635286e+00 1.463635286e+00 3.56 1.329835671e+00 1.329835671e+00 3.58 1.204302362e+00 1.204302362e+00 3.60 1.086593753e+00 1.086593753e+00 3.62 9.762581960e-01 9.762581960e-01 3.64 8.728661093e-01 8.728661093e-01 3.66 7.760091166e-01 7.760091166e-01 3.68 6.852074383e-01 6.852074383e-01 3.70 6.000673208e-01 6.000673208e-01 3.72 5.204048777e-01 5.204048777e-01 3.74 4.458808713e-01 4.458808713e-01 3.76 3.761759807e-01 3.761759807e-01 3.78 3.109896756e-01 3.109896756e-01 3.80 2.500395552e-01 2.500395552e-01 3.82 1.930606852e-01 1.930606852e-01 3.84 1.397774469e-01 1.397774469e-01 3.86 8.998943753e-02 8.998943753e-02 3.88 4.348262713e-02 4.348262713e-02 3.90 5.361914691e-05 5.361914691e-05 3.92 -4.048673408e-02 -4.048673408e-02 3.94 -7.831411826e-02 -7.831411826e-02 3.96 -1.135915471e-01 -1.135915471e-01 3.98 -1.465137512e-01 -1.465137512e-01 4.00 -1.772573253e-01 -1.772573253e-01 4.02 -2.058523703e-01 -2.058523703e-01 4.04 -2.324211430e-01 -2.324211430e-01 4.06 -2.570766049e-01 -2.570766049e-01 4.08 -2.799312784e-01 -2.799312784e-01 4.10 -3.010737863e-01 -3.010737863e-01 4.12 -3.205930107e-01 -3.205930107e-01 4.14 -3.385753974e-01 -3.385753974e-01 4.16 -3.550993519e-01 -3.550993519e-01 4.18 -3.702380567e-01 -3.702380567e-01 4.20 -3.840599712e-01 -3.840599712e-01 4.22 -3.966292876e-01 -3.966292876e-01 4.24 -4.080063446e-01 -4.080063446e-01 4.26 -4.182479997e-01 -4.182479997e-01 4.28 -4.274079610e-01 -4.274079610e-01 4.30 -4.355370821e-01 -4.355370821e-01 4.32 -4.426828231e-01 -4.426828231e-01 4.34 -4.488918324e-01 -4.488918324e-01 4.36 -4.542079847e-01 -4.542079847e-01 4.38 -4.586729843e-01 -4.586729843e-01 4.40 -4.623266827e-01 -4.623266827e-01 4.42 -4.652072062e-01 -4.652072062e-01 4.44 -4.673510655e-01 -4.673510655e-01 4.46 -4.687932510e-01 -4.687932510e-01 4.48 -4.695673166e-01 -4.695673166e-01 4.50 -4.697999056e-01 -4.697999056e-01 4.52 -4.694770070e-01 -4.694770070e-01 4.54 -4.685701730e-01 -4.685701730e-01 4.56 -4.670890516e-01 -4.670890516e-01 4.58 -4.650653119e-01 -4.650653119e-01 4.60 -4.625289631e-01 -4.625289631e-01 4.62 -4.595084709e-01 -4.595084709e-01 4.64 -4.560308693e-01 -4.560308693e-01 4.66 -4.521217971e-01 -4.521217971e-01 4.68 -4.478052544e-01 -4.478052544e-01 4.70 -4.431052555e-01 -4.431052555e-01 4.72 -4.380441165e-01 -4.380441165e-01 4.74 -4.326432096e-01 -4.326432096e-01 4.76 -4.269230469e-01 -4.269230469e-01 4.78 -4.209033590e-01 -4.209033590e-01 4.80 -4.146031696e-01 -4.146031696e-01 4.82 -4.080408651e-01 -4.080408651e-01 4.84 -4.012342590e-01 -4.012342590e-01 4.86 -3.942006525e-01 -3.942006525e-01 4.88 -3.869712950e-01 -3.869712950e-01 4.90 -3.795990674e-01 -3.795990674e-01 4.92 -3.720389298e-01 -3.720389298e-01 4.94 -3.643079112e-01 -3.643079112e-01 4.96 -3.564223910e-01 -3.564223910e-01 4.98 -3.483987796e-01 -3.483987796e-01 5.00 -3.402530069e-01 -3.402530069e-01 5.02 -3.320006166e-01 -3.320006166e-01 5.04 -3.236568581e-01 -3.236568581e-01 5.06 -3.152367060e-01 -3.152367060e-01 5.08 -3.067548731e-01 -3.067548731e-01 5.10 -2.982258189e-01 -2.982258189e-01 5.12 -2.896637526e-01 -2.896637526e-01 5.14 -2.810826322e-01 -2.810826322e-01 5.16 -2.724961587e-01 -2.724961587e-01 5.18 -2.639177667e-01 -2.639177667e-01 5.20 -2.553606113e-01 -2.553606113e-01 5.22 -2.468375525e-01 -2.468375525e-01 5.24 -2.383611359e-01 -2.383611359e-01 5.26 -2.299435724e-01 -2.299435724e-01 5.28 -2.215967150e-01 -2.215967150e-01 5.30 -2.133320350e-01 -2.133320350e-01 5.32 -2.051605975e-01 -2.051605975e-01 5.34 -1.970930357e-01 -1.970930357e-01 5.36 -1.891395260e-01 -1.891395260e-01 5.38 -1.813097629e-01 -1.813097629e-01 5.40 -1.736129356e-01 -1.736129356e-01 5.42 -1.660577050e-01 -1.660577050e-01 5.44 -1.586521825e-01 -1.586521825e-01 5.46 -1.514039109e-01 -1.514039109e-01 5.48 -1.443198474e-01 -1.443198474e-01 5.50 -1.374063490e-01 -1.374063490e-01 5.52 -1.306692094e-01 -1.306692094e-01 5.54 -1.241135790e-01 -1.241135790e-01 5.56 -1.177438539e-01 -1.177438539e-01 5.58 -1.115639018e-01 -1.115639018e-01 5.60 -1.055769592e-01 -1.055769592e-01 5.62 -9.978563435e-02 -9.978563435e-02 5.64 -9.419191374e-02 -9.419191374e-02 5.66 -8.879717118e-02 -8.879717118e-02 5.68 -8.360218006e-02 -8.360218006e-02 5.70 -7.860712852e-02 -7.860712852e-02 5.72 -7.381163725e-02 -7.381163725e-02 5.74 -6.921477988e-02 -6.921477988e-02 5.76 -6.481510576e-02 -6.481510576e-02 5.78 -6.061066482e-02 -6.061066482e-02 5.80 -5.659903446e-02 -5.659903446e-02 5.82 -5.277734800e-02 -5.277734800e-02 5.84 -4.914232467e-02 -4.914232467e-02 5.86 -4.569030075e-02 -4.569030075e-02 5.88 -4.241726157e-02 -4.241726157e-02 5.90 -3.931887427e-02 -3.931887427e-02 5.92 -3.639052089e-02 -3.639052089e-02 5.94 -3.362733164e-02 -3.362733164e-02 5.96 -3.102421805e-02 -3.102421805e-02 5.98 -2.857590589e-02 -2.857590589e-02 6.00 -2.627696739e-02 -2.627696739e-02