# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = AlZn # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 2.691449733e+02 2.691449733e+02 nan nan 0.90 nan nan nan nan 2.481403636e+02 2.481403636e+02 nan nan 0.92 nan nan nan nan 2.289864626e+02 2.289864626e+02 nan nan 0.94 nan nan nan nan 2.115000051e+02 2.115000051e+02 nan nan 0.96 nan nan nan nan 1.955182353e+02 1.955182353e+02 nan nan 0.98 nan nan nan nan 1.808985848e+02 1.808985848e+02 nan nan 1.00 nan nan nan nan 1.670975295e+02 1.670975295e+02 nan nan 1.02 nan nan nan nan 1.537105605e+02 1.537105605e+02 nan nan 1.04 2.193845127e+02 2.193845127e+02 nan nan 1.409067903e+02 1.409067903e+02 nan nan 1.06 2.003897566e+02 2.003897566e+02 nan nan 1.287976331e+02 1.287976331e+02 nan nan 1.08 1.825728325e+02 1.825728325e+02 nan nan 1.174477030e+02 1.174477030e+02 nan nan 1.10 1.659828518e+02 1.659828518e+02 nan nan 1.068866010e+02 1.068866010e+02 nan nan 1.12 1.506287881e+02 1.506287881e+02 2.316365055e+02 2.316365055e+02 9.711814433e+01 9.711814433e+01 nan nan 1.14 1.364904135e+02 1.364904135e+02 2.118167364e+02 2.118167364e+02 8.812756058e+01 8.812756058e+01 2.703804290e+02 2.703804290e+02 1.16 1.235268337e+02 1.235268337e+02 1.934848787e+02 1.934848787e+02 7.988706413e+01 7.988706413e+01 2.478843392e+02 2.478843392e+02 1.18 1.116831075e+02 1.116831075e+02 1.765804628e+02 1.765804628e+02 7.236014960e+01 7.236014960e+01 2.272327224e+02 2.272327224e+02 1.20 1.008953393e+02 1.008953393e+02 1.610325435e+02 1.610325435e+02 6.550486933e+01 6.550486933e+01 2.082953307e+02 2.082953307e+02 1.22 9.109455778e+01 9.109455778e+01 1.467638127e+02 1.467638127e+02 5.927630886e+01 5.927630886e+01 1.909452296e+02 1.909452296e+02 1.24 8.220963320e+01 8.220963320e+01 1.336937317e+02 1.336937317e+02 5.362843133e+01 5.362843133e+01 1.750604017e+02 1.750604017e+02 1.26 7.416943543e+01 7.416943543e+01 1.217408902e+02 1.217408902e+02 4.851542746e+01 4.851542746e+01 1.605247898e+02 1.605247898e+02 1.28 6.690439564e+01 6.690439564e+01 1.108247529e+02 1.108247529e+02 4.389268005e+01 4.389268005e+01 1.472289215e+02 1.472289215e+02 1.30 6.034760211e+01 6.034760211e+01 1.008669276e+02 1.008669276e+02 3.971743008e+01 3.971743008e+01 1.350702204e+02 1.350702204e+02 1.32 5.443553470e+01 5.443553470e+01 9.179205657e+01 9.179205657e+01 3.594921307e+01 3.594921307e+01 1.239530892e+02 1.239530892e+02 1.34 4.910852144e+01 4.910852144e+01 8.352841652e+01 8.352841652e+01 3.255012061e+01 3.255012061e+01 1.137888272e+02 1.137888272e+02 1.36 4.431098385e+01 4.431098385e+01 7.600829234e+01 7.600829234e+01 2.948493016e+01 2.948493016e+01 1.044954327e+02 1.044954327e+02 1.38 3.999152374e+01 3.999152374e+01 6.916817836e+01 6.916817836e+01 2.672113742e+01 2.672113742e+01 9.599732612e+01 9.599732612e+01 1.40 3.610289317e+01 3.610289317e+01 6.294884832e+01 6.294884832e+01 2.422891743e+01 2.422891743e+01 8.822502385e+01 8.822502385e+01 1.42 3.260188065e+01 3.260188065e+01 5.729532800e+01 5.729532800e+01 2.198103332e+01 2.198103332e+01 8.111478164e+01 8.111478164e+01 1.44 2.944913886e+01 2.944913886e+01 5.215679603e+01 5.215679603e+01 1.995271147e+01 1.995271147e+01 7.460822502e+01 7.460822502e+01 1.46 2.660897384e+01 2.660897384e+01 4.748643433e+01 4.748643433e+01 1.812149804e+01 1.812149804e+01 6.865197702e+01 6.865197702e+01 1.48 2.404911139e+01 2.404911139e+01 4.324124340e+01 4.324124340e+01 1.646710333e+01 1.646710333e+01 6.319729178e+01 6.319729178e+01 1.50 2.174045225e+01 2.174045225e+01 3.938183559e+01 3.938183559e+01 1.497124107e+01 1.497124107e+01 5.819969953e+01 5.819969953e+01 1.52 1.965682415e+01 1.965682415e+01 3.587221567e+01 3.587221567e+01 1.361746745e+01 1.361746745e+01 5.361869406e+01 5.361869406e+01 1.54 1.777473721e+01 1.777473721e+01 3.267955622e+01 3.267955622e+01 1.239102389e+01 1.239102389e+01 4.947044977e+01 4.947044977e+01 1.56 1.607314739e+01 1.607314739e+01 2.977397312e+01 2.977397312e+01 1.127868593e+01 1.127868593e+01 4.579103129e+01 4.579103129e+01 1.58 1.453323114e+01 1.453323114e+01 2.712830547e+01 2.712830547e+01 1.026862002e+01 1.026862002e+01 4.245278563e+01 4.245278563e+01 1.60 1.313817306e+01 1.313817306e+01 2.471790267e+01 2.471790267e+01 9.350249330e+00 9.350249330e+00 3.936534447e+01 3.936534447e+01 1.62 1.187296544e+01 1.187296544e+01 2.252042077e+01 2.252042077e+01 8.514129007e+00 8.514129007e+00 3.647128421e+01 3.647128421e+01 1.64 1.072421479e+01 1.072421479e+01 2.051562938e+01 2.051562938e+01 7.751831219e+00 7.751831219e+00 3.373586238e+01 3.373586238e+01 1.66 9.679970183e+00 9.679970183e+00 1.868523005e+01 1.868523005e+01 7.055839743e+00 7.055839743e+00 3.113947799e+01 3.113947799e+01 1.68 8.729571804e+00 8.729571804e+00 1.701268632e+01 1.701268632e+01 6.419453906e+00 6.419453906e+00 2.867221248e+01 2.867221248e+01 1.70 7.863513667e+00 7.863513667e+00 1.548306569e+01 1.548306569e+01 5.836701424e+00 5.836701424e+00 2.632994691e+01 2.632994691e+01 1.72 7.073319544e+00 7.073319544e+00 1.408289320e+01 1.408289320e+01 5.302259627e+00 5.302259627e+00 2.411166385e+01 2.411166385e+01 1.74 6.351431219e+00 6.351431219e+00 1.280001634e+01 1.280001634e+01 4.811384516e+00 4.811384516e+00 2.201763090e+01 2.201763090e+01 1.76 5.691108110e+00 5.691108110e+00 1.162348092e+01 1.162348092e+01 4.359847099e+00 4.359847099e+00 2.004823152e+01 2.004823152e+01 1.78 5.086337343e+00 5.086337343e+00 1.054341684e+01 1.054341684e+01 3.943878552e+00 3.943878552e+00 1.820326430e+01 1.820326430e+01 1.80 4.531753356e+00 4.531753356e+00 9.550934014e+00 9.550934014e+00 3.560119882e+00 3.560119882e+00 1.648157493e+01 1.648157493e+01 1.82 4.022566173e+00 4.022566173e+00 8.638027765e+00 8.638027765e+00 3.205572579e+00 3.205572579e+00 1.488091831e+01 1.488091831e+01 1.84 3.554497497e+00 3.554497497e+00 7.797492466e+00 7.797492466e+00 2.877558022e+00 2.877558022e+00 1.339797368e+01 1.339797368e+01 1.86 3.123723871e+00 3.123723871e+00 7.022842875e+00 7.022842875e+00 2.573681730e+00 2.573681730e+00 1.202845557e+01 1.202845557e+01 1.88 2.726826171e+00 2.726826171e+00 6.308242867e+00 6.308242867e+00 2.291801631e+00 2.291801631e+00 1.076727844e+01 1.076727844e+01 1.90 2.360744773e+00 2.360744773e+00 5.648440787e+00 5.648440787e+00 2.029999915e+00 2.029999915e+00 9.608744753e+00 9.608744753e+00 1.92 2.022739791e+00 2.022739791e+00 5.038711021e+00 5.038711021e+00 1.786558099e+00 1.786558099e+00 8.546735576e+00 8.546735576e+00 1.94 1.710355828e+00 1.710355828e+00 4.474801127e+00 4.474801127e+00 1.559934944e+00 1.559934944e+00 7.574889746e+00 7.574889746e+00 1.96 1.421390742e+00 1.421390742e+00 3.952884128e+00 3.952884128e+00 1.348746910e+00 1.348746910e+00 6.686763321e+00 6.686763321e+00 1.98 1.153867985e+00 1.153867985e+00 3.469512826e+00 3.469512826e+00 1.151750862e+00 1.151750862e+00 5.875965058e+00 5.875965058e+00 2.00 9.060120918e-01 9.060120918e-01 3.021572256e+00 3.021572256e+00 9.678287689e-01 9.678287689e-01 5.136266419e+00 5.136266419e+00 2.02 6.762269770e-01 6.762269770e-01 2.606242538e+00 2.606242538e+00 7.959741625e-01 7.959741625e-01 4.461686735e+00 4.461686735e+00 2.04 4.630782439e-01 4.630782439e-01 2.220968902e+00 2.220968902e+00 6.352800835e-01 6.352800835e-01 3.846555690e+00 3.846555690e+00 2.06 2.652869788e-01 2.652869788e-01 1.863434072e+00 1.863434072e+00 4.849279480e-01 4.849279480e-01 3.285554922e+00 3.285554922e+00 2.08 8.170537951e-02 8.170537951e-02 1.531535472e+00 1.531535472e+00 3.441785973e-01 3.441785973e-01 2.773744589e+00 2.773744589e+00 2.10 -8.870371186e-02 -8.870371186e-02 1.223364733e+00 1.223364733e+00 2.123643105e-01 2.123643105e-01 2.306575744e+00 2.306575744e+00 2.12 -2.468782124e-01 -2.468782124e-01 9.371887326e-01 9.371887326e-01 8.888138982e-02 8.888138982e-02 1.879890926e+00 1.879890926e+00 2.14 -3.936668835e-01 -3.936668835e-01 6.714326054e-01 6.714326054e-01 -2.681642702e-02 -2.681642702e-02 1.489917167e+00 1.489917167e+00 2.16 -5.298383097e-01 -5.298383097e-01 4.246645337e-01 4.246645337e-01 -1.352238245e-01 -1.352238245e-01 1.133250814e+00 1.133250814e+00 2.18 -6.560889032e-01 -6.560889032e-01 1.955820933e-01 1.955820933e-01 -2.367891244e-01 -2.367891244e-01 8.068375105e-01 8.068375105e-01 2.20 -7.730500501e-01 -7.730500501e-01 -1.699999865e-02 -1.699999865e-02 -3.319189359e-01 -3.319189359e-01 5.079489752e-01 5.079489752e-01 2.22 -8.812945016e-01 -8.812945016e-01 -2.141609167e-01 -2.141609167e-01 -4.209823090e-01 -4.209823090e-01 2.341550564e-01 2.341550564e-01 2.24 -9.813421303e-01 -9.813421303e-01 -3.968836957e-01 -3.968836957e-01 -5.043144696e-01 -5.043144696e-01 -1.670195370e-02 -1.670195370e-02 2.26 -1.073668217e+00 -1.073668217e+00 -5.660683945e-01 -5.660683945e-01 -5.822222490e-01 -5.822222490e-01 -2.465353724e-01 -2.465353724e-01 2.28 -1.158717990e+00 -1.158717990e+00 -7.225534146e-01 -7.225534146e-01 -6.549936863e-01 -6.549936863e-01 -4.570506257e-01 -4.570506257e-01 2.30 -1.236912456e+00 -1.236912456e+00 -8.671250548e-01 -8.671250548e-01 -7.229018304e-01 -7.229018304e-01 -6.497698104e-01 -6.497698104e-01 2.32 -1.308649774e+00 -1.308649774e+00 -1.000520969e+00 -1.000520969e+00 -7.862055747e-01 -7.862055747e-01 -8.260522664e-01 -8.260522664e-01 2.34 -1.374306479e+00 -1.374306479e+00 -1.123433305e+00 -1.123433305e+00 -8.451504006e-01 -8.451504006e-01 -9.871312123e-01 -9.871312123e-01 2.36 -1.434238651e+00 -1.434238651e+00 -1.236511624e+00 -1.236511624e+00 -8.999690817e-01 -8.999690817e-01 -1.134141163e+00 -1.134141163e+00 2.38 -1.488783009e+00 -1.488783009e+00 -1.340365632e+00 -1.340365632e+00 -9.508823490e-01 -9.508823490e-01 -1.268127452e+00 -1.268127452e+00 2.40 -1.538257953e+00 -1.538257953e+00 -1.435567721e+00 -1.435567721e+00 -9.980995220e-01 -9.980995220e-01 -1.390053838e+00 -1.390053838e+00 2.42 -1.582964548e+00 -1.582964548e+00 -1.522655344e+00 -1.522655344e+00 -1.041819104e+00 -1.041819104e+00 -1.500809407e+00 -1.500809407e+00 2.44 -1.623187451e+00 -1.623187451e+00 -1.602133229e+00 -1.602133229e+00 -1.082229349e+00 -1.082229349e+00 -1.601214827e+00 -1.601214827e+00 2.46 -1.659195798e+00 -1.659195798e+00 -1.674475450e+00 -1.674475450e+00 -1.119508793e+00 -1.119508793e+00 -1.692028053e+00 -1.692028053e+00 2.48 -1.691244030e+00 -1.691244030e+00 -1.740127359e+00 -1.740127359e+00 -1.153826765e+00 -1.153826765e+00 -1.773949497e+00 -1.773949497e+00 2.50 -1.719572687e+00 -1.719572687e+00 -1.799503493e+00 -1.799503493e+00 -1.185343860e+00 -1.185343860e+00 -1.847626755e+00 -1.847626755e+00 2.52 -1.744409148e+00 -1.744409148e+00 -1.852978742e+00 -1.852978742e+00 -1.214212398e+00 -1.214212398e+00 -1.913658899e+00 -1.913658899e+00 2.54 -1.765968340e+00 -1.765968340e+00 -1.900903984e+00 -1.900903984e+00 -1.240576852e+00 -1.240576852e+00 -1.972600409e+00 -1.972600409e+00 2.56 -1.784453406e+00 -1.784453406e+00 -1.943611504e+00 -1.943611504e+00 -1.264574255e+00 -1.264574255e+00 -2.024964749e+00 -2.024964749e+00 2.58 -1.800056336e+00 -1.800056336e+00 -1.981415946e+00 -1.981415946e+00 -1.286335071e+00 -1.286335071e+00 -2.071227643e+00 -2.071227643e+00 2.60 -1.812958561e+00 -1.812958561e+00 -2.014615221e+00 -2.014615221e+00 -1.305983288e+00 -1.305983288e+00 -2.111830072e+00 -2.111830072e+00 2.62 -1.823331527e+00 -1.823331527e+00 -2.043491363e+00 -2.043491363e+00 -1.323632906e+00 -1.323632906e+00 -2.147181002e+00 -2.147181002e+00 2.64 -1.831337220e+00 -1.831337220e+00 -2.068311349e+00 -2.068311349e+00 -1.339396621e+00 -1.339396621e+00 -2.177659900e+00 -2.177659900e+00 2.66 -1.837128683e+00 -1.837128683e+00 -2.089327868e+00 -2.089327868e+00 -1.353379666e+00 -1.353379666e+00 -2.203619025e+00 -2.203619025e+00 2.68 -1.840850487e+00 -1.840850487e+00 -2.106780058e+00 -2.106780058e+00 -1.365681878e+00 -1.365681878e+00 -2.225385530e+00 -2.225385530e+00 2.70 -1.842639191e+00 -1.842639191e+00 -2.120894200e+00 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