# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = AlNb2Ni # 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 2024-11-27 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 3.260191722e+05 3.260191722e+05 1.18 3.049125172e+05 3.049125172e+05 1.20 2.851951066e+05 2.851951066e+05 1.22 2.667554609e+05 2.667554609e+05 1.24 2.494924241e+05 2.494924241e+05 1.26 2.333140824e+05 2.333140824e+05 1.28 2.181369486e+05 2.181369486e+05 1.30 2.038848038e+05 2.038848038e+05 1.32 1.904880109e+05 1.904880109e+05 1.34 1.778831513e+05 1.778831513e+05 1.36 1.660124498e+05 1.660124498e+05 1.38 1.548231884e+05 1.548231884e+05 1.40 1.442671937e+05 1.442671937e+05 1.42 1.343005562e+05 1.343005562e+05 1.44 1.248832570e+05 1.248832570e+05 1.46 1.159784902e+05 1.159784902e+05 1.48 1.075523529e+05 1.075523529e+05 1.50 9.957358968e+04 9.957358968e+04 1.52 9.201347021e+04 9.201347021e+04 1.54 8.484553968e+04 8.484553968e+04 1.56 7.804519088e+04 7.804519088e+04 1.58 7.158943844e+04 7.158943844e+04 1.60 6.545686386e+04 6.545686386e+04 1.62 5.962754370e+04 5.962754370e+04 1.64 5.408295575e+04 5.408295575e+04 1.66 4.880591031e+04 4.880591031e+04 1.68 4.378043728e+04 4.378043728e+04 1.70 3.899163606e+04 3.899163606e+04 1.72 3.442561207e+04 3.442561207e+04 1.74 3.007282931e+04 3.007282931e+04 1.76 2.604623368e+04 2.604623368e+04 1.78 2.236168181e+04 2.236168181e+04 1.80 1.896809495e+04 1.896809495e+04 1.82 1.582425994e+04 1.582425994e+04 1.84 1.289679082e+04 1.289679082e+04 1.86 1.018856365e+04 1.018856365e+04 1.88 7.975816847e+03 7.975816847e+03 1.90 6.234914021e+03 6.234914021e+03 1.92 4.866284476e+03 4.866284476e+03 1.94 3.791293841e+03 3.791293841e+03 1.96 2.947836228e+03 2.947836228e+03 1.98 2.286856736e+03 2.286856736e+03 2.00 1.769608366e+03 1.769608366e+03 2.02 1.365489437e+03 1.365489437e+03 2.04 1.050333848e+03 1.050333848e+03 2.06 8.050612160e+02 8.050612160e+02 2.08 6.146123376e+02 6.146123376e+02 2.10 4.671018833e+02 4.671018833e+02 2.12 3.531597793e+02 3.531597793e+02 2.14 2.654083266e+02 2.654083266e+02 2.16 1.980649530e+02 1.980649530e+02 2.18 1.466410395e+02 1.466410395e+02 2.20 1.075473317e+02 1.075473317e+02 2.22 7.796641866e+01 7.796641866e+01 2.24 5.569722795e+01 5.569722795e+01 2.26 3.902499574e+01 3.902499574e+01 2.28 2.661780943e+01 2.661780943e+01 2.30 1.744448207e+01 1.744448207e+01 2.32 1.070956452e+01 1.070956452e+01 2.34 5.801899431e+00 5.801899431e+00 2.36 2.254007409e+00 2.254007409e+00 2.38 -2.898881711e-01 -2.898881711e-01 2.40 -2.099022650e+00 -2.099022650e+00 2.42 -3.375803724e+00 -3.375803724e+00 2.44 -4.271145055e+00 -4.271145055e+00 2.46 -4.896305447e+00 -4.896305447e+00 2.48 -5.332348338e+00 -5.332348338e+00 2.50 -5.637637539e+00 -5.637637539e+00 2.52 -5.853324745e+00 -5.853324745e+00 2.54 -6.007447817e+00 -6.007447817e+00 2.56 -6.118729378e+00 -6.118729378e+00 2.58 -6.199709920e+00 -6.199709920e+00 2.60 -6.258562875e+00 -6.258562875e+00 2.62 -6.300696440e+00 -6.300696440e+00 2.64 -6.329746484e+00 -6.329746484e+00 2.66 -6.348073180e+00 -6.348073180e+00 2.68 -6.357174879e+00 -6.357174879e+00 2.70 -6.357916838e+00 -6.357916838e+00 2.72 -6.350939238e+00 -6.350939238e+00 2.74 -6.336899019e+00 -6.336899019e+00 2.76 -6.316468204e+00 -6.316468204e+00 2.78 -6.290292297e+00 -6.290292297e+00 2.80 -6.258975408e+00 -6.258975408e+00 2.82 -6.223229582e+00 -6.223229582e+00 2.84 -6.183941263e+00 -6.183941263e+00 2.86 -6.141965305e+00 -6.141965305e+00 2.88 -6.097983509e+00 -6.097983509e+00 2.90 -6.052973757e+00 -6.052973757e+00 2.92 -6.008440902e+00 -6.008440902e+00 2.94 -5.965836362e+00 -5.965836362e+00 2.96 -5.925885723e+00 -5.925885723e+00 2.98 -5.888576956e+00 -5.888576956e+00 3.00 -5.853286009e+00 -5.853286009e+00 3.02 -5.818950349e+00 -5.818950349e+00 3.04 -5.784387832e+00 -5.784387832e+00 3.06 -5.748513629e+00 -5.748513629e+00 3.08 -5.710417720e+00 -5.710417720e+00 3.10 -5.669450135e+00 -5.669450135e+00 3.12 -5.625333110e+00 -5.625333110e+00 3.14 -5.578283675e+00 -5.578283675e+00 3.16 -5.528854938e+00 -5.528854938e+00 3.18 -5.477583134e+00 -5.477583134e+00 3.20 -5.424946195e+00 -5.424946195e+00 3.22 -5.371366805e+00 -5.371366805e+00 3.24 -5.317196675e+00 -5.317196675e+00 3.26 -5.262677254e+00 -5.262677254e+00 3.28 -5.207926068e+00 -5.207926068e+00 3.30 -5.153013961e+00 -5.153013961e+00 3.32 -5.098002565e+00 -5.098002565e+00 3.34 -5.042947230e+00 -5.042947230e+00 3.36 -4.987900601e+00 -4.987900601e+00 3.38 -4.932912820e+00 -4.932912820e+00 3.40 -4.878021352e+00 -4.878021352e+00 3.42 -4.823238762e+00 -4.823238762e+00 3.44 -4.768565005e+00 -4.768565005e+00 3.46 -4.713984050e+00 -4.713984050e+00 3.48 -4.659451871e+00 -4.659451871e+00 3.50 -4.604920496e+00 -4.604920496e+00 3.52 -4.550347120e+00 -4.550347120e+00 3.54 -4.495692212e+00 -4.495692212e+00 3.56 -4.440918175e+00 -4.440918175e+00 3.58 -4.385988016e+00 -4.385988016e+00 3.60 -4.330864372e+00 -4.330864372e+00 3.62 -4.275509221e+00 -4.275509221e+00 3.64 -4.219884574e+00 -4.219884574e+00 3.66 -4.163954420e+00 -4.163954420e+00 3.68 -4.107688251e+00 -4.107688251e+00 3.70 -4.051064342e+00 -4.051064342e+00 3.72 -3.994064447e+00 -3.994064447e+00 3.74 -3.936669615e+00 -3.936669615e+00 3.76 -3.878860239e+00 -3.878860239e+00 3.78 -3.820616515e+00 -3.820616515e+00 3.80 -3.761919152e+00 -3.761919152e+00 3.82 -3.702750286e+00 -3.702750286e+00 3.84 -3.643094576e+00 -3.643094576e+00 3.86 -3.582940429e+00 -3.582940429e+00 3.88 -3.522281292e+00 -3.522281292e+00 3.90 -3.461116928e+00 -3.461116928e+00 3.92 -3.399454619e+00 -3.399454619e+00 3.94 -3.337310159e+00 -3.337310159e+00 3.96 -3.274708570e+00 -3.274708570e+00 3.98 -3.211684387e+00 -3.211684387e+00 4.00 -3.148281663e+00 -3.148281663e+00 4.02 -3.084556432e+00 -3.084556432e+00 4.04 -3.020579882e+00 -3.020579882e+00 4.06 -2.956438645e+00 -2.956438645e+00 4.08 -2.892234033e+00 -2.892234033e+00 4.10 -2.828080357e+00 -2.828080357e+00 4.12 -2.764102127e+00 -2.764102127e+00 4.14 -2.700429990e+00 -2.700429990e+00 4.16 -2.637195188e+00 -2.637195188e+00 4.18 -2.574522356e+00 -2.574522356e+00 4.20 -2.512520429e+00 -2.512520429e+00 4.22 -2.451271458e+00 -2.451271458e+00 4.24 -2.390817671e+00 -2.390817671e+00 4.26 -2.331162416e+00 -2.331162416e+00 4.28 -2.272291269e+00 -2.272291269e+00 4.30 -2.214178700e+00 -2.214178700e+00 4.32 -2.156791167e+00 -2.156791167e+00 4.34 -2.100091117e+00 -2.100091117e+00 4.36 -2.044041994e+00 -2.044041994e+00 4.38 -1.988614353e+00 -1.988614353e+00 4.40 -1.933793167e+00 -1.933793167e+00 4.42 -1.879586415e+00 -1.879586415e+00 4.44 -1.826029796e+00 -1.826029796e+00 4.46 -1.773160063e+00 -1.773160063e+00 4.48 -1.720996323e+00 -1.720996323e+00 4.50 -1.669543694e+00 -1.669543694e+00 4.52 -1.618797613e+00 -1.618797613e+00 4.54 -1.568747494e+00 -1.568747494e+00 4.56 -1.519379777e+00 -1.519379777e+00 4.58 -1.470680420e+00 -1.470680420e+00 4.60 -1.422636894e+00 -1.422636894e+00 4.62 -1.375239715e+00 -1.375239715e+00 4.64 -1.328483565e+00 -1.328483565e+00 4.66 -1.282368050e+00 -1.282368050e+00 4.68 -1.236898128e+00 -1.236898128e+00 4.70 -1.192084255e+00 -1.192084255e+00 4.72 -1.147942280e+00 -1.147942280e+00 4.74 -1.104493133e+00 -1.104493133e+00 4.76 -1.061762338e+00 -1.061762338e+00 4.78 -1.019779378e+00 -1.019779378e+00 4.80 -9.785769529e-01 -9.785769529e-01 4.82 -9.381901541e-01 -9.381901541e-01 4.84 -8.986555789e-01 -8.986555789e-01 4.86 -8.600104240e-01 -8.600104240e-01 4.88 -8.222915724e-01 -8.222915724e-01 4.90 -7.855346756e-01 -7.855346756e-01 4.92 -7.497733192e-01 -7.497733192e-01 4.94 -7.150381928e-01 -7.150381928e-01 4.96 -6.813563595e-01 -6.813563595e-01 4.98 -6.487506078e-01 -6.487506078e-01 5.00 -6.172389330e-01 -6.172389330e-01 5.02 -5.868340510e-01 -5.868340510e-01 5.04 -5.575431607e-01 -5.575431607e-01 5.06 -5.293677026e-01 -5.293677026e-01 5.08 -5.023033419e-01 -5.023033419e-01 5.10 -4.763400605e-01 -4.763400605e-01 5.12 -4.514625926e-01 -4.514625926e-01 5.14 -4.276507395e-01 -4.276507395e-01 5.16 -4.048794656e-01 -4.048794656e-01 5.18 -3.831209185e-01 -3.831209185e-01 5.20 -3.623441118e-01 -3.623441118e-01 5.22 -3.425156849e-01 -3.425156849e-01 5.24 -3.236019581e-01 -3.236019581e-01 5.26 -3.055628878e-01 -3.055628878e-01 5.28 -2.883581985e-01 -2.883581985e-01 5.30 -2.719491504e-01 -2.719491504e-01 5.32 -2.561948552e-01 -2.561948552e-01 5.34 -2.412099717e-01 -2.412099717e-01 5.36 -2.270932124e-01 -2.270932124e-01 5.38 -2.139486620e-01 -2.139486620e-01 5.40 -2.014517698e-01 -2.014517698e-01 5.42 -1.892060667e-01 -1.892060667e-01 5.44 -1.770049328e-01 -1.770049328e-01 5.46 -1.646277005e-01 -1.646277005e-01 5.48 -1.523769006e-01 -1.523769006e-01 5.50 -1.406999827e-01 -1.406999827e-01 5.52 -1.300949181e-01 -1.300949181e-01 5.54 -1.202866457e-01 -1.202866457e-01 5.56 -1.107346402e-01 -1.107346402e-01 5.58 -1.012829992e-01 -1.012829992e-01 5.60 -9.194639732e-02 -9.194639732e-02 5.62 -8.269037016e-02 -8.269037016e-02 5.64 -7.323493595e-02 -7.323493595e-02 5.66 -6.376260751e-02 -6.376260751e-02 5.68 -5.447309248e-02 -5.447309248e-02 5.70 -4.551818423e-02 -4.551818423e-02 5.72 -3.703304050e-02 -3.703304050e-02 5.74 -2.927603987e-02 -2.927603987e-02 5.76 -2.239918849e-02 -2.239918849e-02 5.78 -1.645114428e-02 -1.645114428e-02 5.80 -1.141471066e-02 -1.141471066e-02 5.82 -7.233397857e-03 -7.233397857e-03 5.84 -3.829787833e-03 -3.829787833e-03 5.86 -1.117831146e-03 -1.117831146e-03 5.88 9.892887782e-04 9.892887782e-04 5.90 2.574483694e-03 2.574483694e-03 5.92 3.714354862e-03 3.714354862e-03 5.94 4.478374521e-03 4.478374521e-03 5.96 4.929167075e-03 4.929167075e-03 5.98 5.123548830e-03 5.123548830e-03 6.00 5.113525064e-03 5.113525064e-03