# 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 = BrCsRb2 # 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 1.453366736e+06 1.453366736e+06 1.42 1.176716972e+06 1.176716972e+06 1.44 9.555092931e+05 9.555092931e+05 1.46 7.780866400e+05 7.780866400e+05 1.48 6.353552176e+05 6.353552176e+05 1.50 5.201967888e+05 5.201967888e+05 1.52 4.270214325e+05 4.270214325e+05 1.54 3.514243959e+05 3.514243959e+05 1.56 2.899246990e+05 2.899246990e+05 1.58 2.397627058e+05 2.397627058e+05 1.60 1.987439573e+05 1.987439573e+05 1.62 1.651187050e+05 1.651187050e+05 1.64 1.374877532e+05 1.374877532e+05 1.66 1.147288959e+05 1.147288959e+05 1.68 9.593999484e+04 9.593999484e+04 1.70 8.039385167e+04 8.039385167e+04 1.72 6.750265606e+04 6.750265606e+04 1.74 5.679018754e+04 5.679018754e+04 1.76 4.786968932e+04 4.786968932e+04 1.78 4.042638183e+04 4.042638183e+04 1.80 3.420326267e+04 3.420326267e+04 1.82 2.899019905e+04 2.899019905e+04 1.84 2.461495301e+04 2.461495301e+04 1.86 2.093606880e+04 2.093606880e+04 1.88 1.783715013e+04 1.783715013e+04 1.90 1.522209545e+04 1.522209545e+04 1.92 1.301152436e+04 1.301152436e+04 1.94 1.113969445e+04 1.113969445e+04 1.96 9.552061075e+03 9.552061075e+03 1.98 8.203291210e+03 8.203291210e+03 2.00 7.055605930e+03 7.055605930e+03 2.02 6.077493017e+03 6.077493017e+03 2.04 5.242612245e+03 5.242612245e+03 2.06 4.528911872e+03 4.528911872e+03 2.08 3.917905152e+03 3.917905152e+03 2.10 3.394065542e+03 3.394065542e+03 2.12 2.944321134e+03 2.944321134e+03 2.14 2.557633820e+03 2.557633820e+03 2.16 2.224701512e+03 2.224701512e+03 2.18 1.937660314e+03 1.937660314e+03 2.20 1.689852471e+03 1.689852471e+03 2.22 1.475632416e+03 1.475632416e+03 2.24 1.290206033e+03 1.290206033e+03 2.26 1.129500898e+03 1.129500898e+03 2.28 9.900443199e+02 9.900443199e+02 2.30 8.688697979e+02 8.688697979e+02 2.32 7.634498721e+02 7.634498721e+02 2.34 6.716227957e+02 6.716227957e+02 2.36 5.915374536e+02 5.915374536e+02 2.38 5.216093859e+02 5.216093859e+02 2.40 4.604777650e+02 4.604777650e+02 2.42 4.069721560e+02 4.069721560e+02 2.44 3.600859021e+02 3.600859021e+02 2.46 3.189536051e+02 3.189536051e+02 2.48 2.828277748e+02 2.828277748e+02 2.50 2.510612185e+02 2.510612185e+02 2.52 2.230960585e+02 2.230960585e+02 2.54 1.984495096e+02 1.984495096e+02 2.56 1.767021964e+02 1.767021964e+02 2.58 1.574928523e+02 1.574928523e+02 2.60 1.405063192e+02 1.405063192e+02 2.62 1.254690241e+02 1.254690241e+02 2.64 1.121430374e+02 1.121430374e+02 2.66 1.003208109e+02 1.003208109e+02 2.68 8.982143599e+01 8.982143599e+01 2.70 8.048696699e+01 8.048696699e+01 2.72 7.217948144e+01 7.217948144e+01 2.74 6.477942068e+01 6.477942068e+01 2.76 5.818008681e+01 5.818008681e+01 2.78 5.228850378e+01 5.228850378e+01 2.80 4.702334465e+01 4.702334465e+01 2.82 4.231257646e+01 4.231257646e+01 2.84 3.809384153e+01 3.809384153e+01 2.86 3.431213079e+01 3.431213079e+01 2.88 3.091920175e+01 3.091920175e+01 2.90 2.787210562e+01 2.787210562e+01 2.92 2.513295183e+01 2.513295183e+01 2.94 2.266826728e+01 2.266826728e+01 2.96 2.044845484e+01 2.044845484e+01 2.98 1.844729636e+01 1.844729636e+01 3.00 1.664158042e+01 1.664158042e+01 3.02 1.501079828e+01 1.501079828e+01 3.04 1.353670069e+01 1.353670069e+01 3.06 1.220308538e+01 1.220308538e+01 3.08 1.099555639e+01 1.099555639e+01 3.10 9.901424682e+00 9.901424682e+00 3.12 8.909316827e+00 8.909316827e+00 3.14 8.008847331e+00 8.008847331e+00 3.16 7.191055968e+00 7.191055968e+00 3.18 6.447838100e+00 6.447838100e+00 3.20 5.771996870e+00 5.771996870e+00 3.22 5.157158028e+00 5.157158028e+00 3.24 4.597561396e+00 4.597561396e+00 3.26 4.088048322e+00 4.088048322e+00 3.28 3.623993382e+00 3.623993382e+00 3.30 3.201244830e+00 3.201244830e+00 3.32 2.816070127e+00 2.816070127e+00 3.34 2.465106476e+00 2.465106476e+00 3.36 2.145323638e+00 2.145323638e+00 3.38 1.854011137e+00 1.854011137e+00 3.40 1.588663390e+00 1.588663390e+00 3.42 1.347038163e+00 1.347038163e+00 3.44 1.127101536e+00 1.127101536e+00 3.46 9.270048980e-01 9.270048980e-01 3.48 7.450654672e-01 7.450654672e-01 3.50 5.797494032e-01 5.797494032e-01 3.52 4.296361760e-01 4.296361760e-01 3.54 2.934555996e-01 2.934555996e-01 3.56 1.698784499e-01 1.698784499e-01 3.58 5.802657830e-02 5.802657830e-02 3.60 -4.306318970e-02 -4.306318970e-02 3.62 -1.343026911e-01 -1.343026911e-01 3.64 -2.165281601e-01 -2.165281601e-01 3.66 -2.905063223e-01 -2.905063223e-01 3.68 -3.570308237e-01 -3.570308237e-01 3.70 -4.166311870e-01 -4.166311870e-01 3.72 -4.698977676e-01 -4.698977676e-01 3.74 -5.173875099e-01 -5.173875099e-01 3.76 -5.595999867e-01 -5.595999867e-01 3.78 -5.970823232e-01 -5.970823232e-01 3.80 -6.301882924e-01 -6.301882924e-01 3.82 -6.592570643e-01 -6.592570643e-01 3.84 -6.846690016e-01 -6.846690016e-01 3.86 -7.067150595e-01 -7.067150595e-01 3.88 -7.256872936e-01 -7.256872936e-01 3.90 -7.418562175e-01 -7.418562175e-01 3.92 -7.554685717e-01 -7.554685717e-01 3.94 -7.667493448e-01 -7.667493448e-01 3.96 -7.759036476e-01 -7.759036476e-01 3.98 -7.831184527e-01 -7.831184527e-01 4.00 -7.885642041e-01 -7.885642041e-01 4.02 -7.923963045e-01 -7.923963045e-01 4.04 -7.947564049e-01 -7.947564049e-01 4.06 -7.957734828e-01 -7.957734828e-01 4.08 -7.955661315e-01 -7.955661315e-01 4.10 -7.942414348e-01 -7.942414348e-01 4.12 -7.918970554e-01 -7.918970554e-01 4.14 -7.886254382e-01 -7.886254382e-01 4.16 -7.845092467e-01 -7.845092467e-01 4.18 -7.796242981e-01 -7.796242981e-01 4.20 -7.740402036e-01 -7.740402036e-01 4.22 -7.679005091e-01 -7.679005091e-01 4.24 -7.611919981e-01 -7.611919981e-01 4.26 -7.539418244e-01 -7.539418244e-01 4.28 -7.462033518e-01 -7.462033518e-01 4.30 -7.380255269e-01 -7.380255269e-01 4.32 -7.294532579e-01 -7.294532579e-01 4.34 -7.205277537e-01 -7.205277537e-01 4.36 -7.112868267e-01 -7.112868267e-01 4.38 -7.017651650e-01 -7.017651650e-01 4.40 -6.919945744e-01 -6.919945744e-01 4.42 -6.820041980e-01 -6.820041980e-01 4.44 -6.718207129e-01 -6.718207129e-01 4.46 -6.614685102e-01 -6.614685102e-01 4.48 -6.509698586e-01 -6.509698586e-01 4.50 -6.404395082e-01 -6.404395082e-01 4.52 -6.298160148e-01 -6.298160148e-01 4.54 -6.190792217e-01 -6.190792217e-01 4.56 -6.082479398e-01 -6.082479398e-01 4.58 -5.973390320e-01 -5.973390320e-01 4.60 -5.863675807e-01 -5.863675807e-01 4.62 -5.753470493e-01 -5.753470493e-01 4.64 -5.642894371e-01 -5.642894371e-01 4.66 -5.532053525e-01 -5.532053525e-01 4.68 -5.421037791e-01 -5.421037791e-01 4.70 -5.309938684e-01 -5.309938684e-01 4.72 -5.198831662e-01 -5.198831662e-01 4.74 -5.087784278e-01 -5.087784278e-01 4.76 -4.976834098e-01 -4.976834098e-01 4.78 -4.866025107e-01 -4.866025107e-01 4.80 -4.755449371e-01 -4.755449371e-01 4.82 -4.645152892e-01 -4.645152892e-01 4.84 -4.535178875e-01 -4.535178875e-01 4.86 -4.425549443e-01 -4.425549443e-01 4.88 -4.316326918e-01 -4.316326918e-01 4.90 -4.207548146e-01 -4.207548146e-01 4.92 -4.099250777e-01 -4.099250777e-01 4.94 -3.991474846e-01 -3.991474846e-01 4.96 -3.884259029e-01 -3.884259029e-01 4.98 -3.777647184e-01 -3.777647184e-01 5.00 -3.671683452e-01 -3.671683452e-01 5.02 -3.566413033e-01 -3.566413033e-01 5.04 -3.461883012e-01 -3.461883012e-01 5.06 -3.358142449e-01 -3.358142449e-01 5.08 -3.255242422e-01 -3.255242422e-01 5.10 -3.153236004e-01 -3.153236004e-01 5.12 -3.052178192e-01 -3.052178192e-01 5.14 -2.952125773e-01 -2.952125773e-01 5.16 -2.853137157e-01 -2.853137157e-01 5.18 -2.755272154e-01 -2.755272154e-01 5.20 -2.658591724e-01 -2.658591724e-01 5.22 -2.563157686e-01 -2.563157686e-01 5.24 -2.469032399e-01 -2.469032399e-01 5.26 -2.376278425e-01 -2.376278425e-01 5.28 -2.284958166e-01 -2.284958166e-01 5.30 -2.195133494e-01 -2.195133494e-01 5.32 -2.106865371e-01 -2.106865371e-01 5.34 -2.020213458e-01 -2.020213458e-01 5.36 -1.935235741e-01 -1.935235741e-01 5.38 -1.851988147e-01 -1.851988147e-01 5.40 -1.770570628e-01 -1.770570628e-01 5.42 -1.691230254e-01 -1.691230254e-01 5.44 -1.613729212e-01 -1.613729212e-01 5.46 -1.538116563e-01 -1.538116563e-01 5.48 -1.464437290e-01 -1.464437290e-01 5.50 -1.392731934e-01 -1.392731934e-01 5.52 -1.323036408e-01 -1.323036408e-01 5.54 -1.255381837e-01 -1.255381837e-01 5.56 -1.189794425e-01 -1.189794425e-01 5.58 -1.126295354e-01 -1.126295354e-01 5.60 -1.064900726e-01 -1.064900726e-01 5.62 -1.005621518e-01 -1.005621518e-01 5.64 -9.484635884e-02 -9.484635884e-02 5.66 -8.934277065e-02 -8.934277065e-02 5.68 -8.405096137e-02 -8.405096137e-02 5.70 -7.897001182e-02 -7.897001182e-02 5.72 -7.409852171e-02 -7.409852171e-02 5.74 -6.943462468e-02 -6.943462468e-02 5.76 -6.497600587e-02 -6.497600587e-02 5.78 -6.071992188e-02 -6.071992188e-02 5.80 -5.666322288e-02 -5.666322288e-02 5.82 -5.280237657e-02 -5.280237657e-02 5.84 -4.913349387e-02 -4.913349387e-02 5.86 -4.565235595e-02 -4.565235595e-02 5.88 -4.235444238e-02 -4.235444238e-02 5.90 -3.923496021e-02 -3.923496021e-02 5.92 -3.628887359e-02 -3.628887359e-02 5.94 -3.351093379e-02 -3.351093379e-02 5.96 -3.090611818e-02 -3.090611818e-02 5.98 -2.846338927e-02 -2.846338927e-02 6.00 -2.616984649e-02 -2.616984649e-02