# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = CaMgZn2 # 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 1.103548789e+02 1.103548789e+02 1.14 1.064468995e+02 1.064468995e+02 1.16 1.025644742e+02 1.025644742e+02 1.18 9.871933345e+01 9.871933345e+01 1.20 9.492175384e+01 9.492175384e+01 1.22 9.118068294e+01 9.118068294e+01 1.24 8.750385545e+01 8.750385545e+01 1.26 8.389790009e+01 8.389790009e+01 1.28 8.036843955e+01 8.036843955e+01 1.30 7.692018203e+01 7.692018203e+01 1.32 7.355700670e+01 7.355700670e+01 1.34 7.028204199e+01 7.028204199e+01 1.36 6.709773844e+01 6.709773844e+01 1.38 6.400593537e+01 6.400593537e+01 1.40 6.100792283e+01 6.100792283e+01 1.42 5.810449820e+01 5.810449820e+01 1.44 5.529601860e+01 5.529601860e+01 1.46 5.258244879e+01 5.258244879e+01 1.48 4.996340538e+01 4.996340538e+01 1.50 4.743819714e+01 4.743819714e+01 1.52 4.500586216e+01 4.500586216e+01 1.54 4.266520160e+01 4.266520160e+01 1.56 4.041481077e+01 4.041481077e+01 1.58 3.825310729e+01 3.825310729e+01 1.60 3.617835687e+01 3.617835687e+01 1.62 3.418869669e+01 3.418869669e+01 1.64 3.228215668e+01 3.228215668e+01 1.66 3.045667878e+01 3.045667878e+01 1.68 2.871013438e+01 2.871013438e+01 1.70 2.704034005e+01 2.704034005e+01 1.72 2.544507175e+01 2.544507175e+01 1.74 2.392207753e+01 2.392207753e+01 1.76 2.246908897e+01 2.246908897e+01 1.78 2.108383135e+01 2.108383135e+01 1.80 1.976403278e+01 1.976403278e+01 1.82 1.850743217e+01 1.850743217e+01 1.84 1.731178643e+01 1.731178643e+01 1.86 1.617487663e+01 1.617487663e+01 1.88 1.509451351e+01 1.509451351e+01 1.90 1.406854222e+01 1.406854222e+01 1.92 1.309484635e+01 1.309484635e+01 1.94 1.217135148e+01 1.217135148e+01 1.96 1.129602806e+01 1.129602806e+01 1.98 1.046689389e+01 1.046689389e+01 2.00 9.682016126e+00 9.682016126e+00 2.02 8.939512820e+00 8.939512820e+00 2.04 8.237554209e+00 8.237554209e+00 2.06 7.574363577e+00 7.574363577e+00 2.08 6.948217878e+00 6.948217878e+00 2.10 6.357448061e+00 6.357448061e+00 2.12 5.800439190e+00 5.800439190e+00 2.14 5.275630323e+00 5.275630323e+00 2.16 4.781514236e+00 4.781514236e+00 2.18 4.316636952e+00 4.316636952e+00 2.20 3.879597155e+00 3.879597155e+00 2.22 3.469045454e+00 3.469045454e+00 2.24 3.083683558e+00 3.083683558e+00 2.26 2.722263340e+00 2.722263340e+00 2.28 2.383585837e+00 2.383585837e+00 2.30 2.066500169e+00 2.066500169e+00 2.32 1.769902410e+00 1.769902410e+00 2.34 1.492734417e+00 1.492734417e+00 2.36 1.233982612e+00 1.233982612e+00 2.38 9.926767435e-01 9.926767435e-01 2.40 7.678886325e-01 7.678886325e-01 2.42 5.587308938e-01 5.587308938e-01 2.44 3.643556609e-01 3.643556609e-01 2.46 1.839533026e-01 1.839533026e-01 2.48 1.675114798e-02 1.675114798e-02 2.50 -1.379877859e-01 -1.379877859e-01 2.52 -2.809660503e-01 -2.809660503e-01 2.54 -4.128530101e-01 -4.128530101e-01 2.56 -5.342860687e-01 -5.342860687e-01 2.58 -6.458718750e-01 -6.458718750e-01 2.60 -7.481875063e-01 -7.481875063e-01 2.62 -8.417816286e-01 -8.417816286e-01 2.64 -9.271756298e-01 -9.271756298e-01 2.66 -1.004864728e+00 -1.004864728e+00 2.68 -1.075319049e+00 -1.075319049e+00 2.70 -1.138984678e+00 -1.138984678e+00 2.72 -1.196284681e+00 -1.196284681e+00 2.74 -1.247620095e+00 -1.247620095e+00 2.76 -1.293370890e+00 -1.293370890e+00 2.78 -1.333896898e+00 -1.333896898e+00 2.80 -1.369538717e+00 -1.369538717e+00 2.82 -1.400618580e+00 -1.400618580e+00 2.84 -1.427441196e+00 -1.427441196e+00 2.86 -1.450294560e+00 -1.450294560e+00 2.88 -1.469450736e+00 -1.469450736e+00 2.90 -1.485166609e+00 -1.485166609e+00 2.92 -1.497684609e+00 -1.497684609e+00 2.94 -1.507233412e+00 -1.507233412e+00 2.96 -1.514028603e+00 -1.514028603e+00 2.98 -1.518273322e+00 -1.518273322e+00 3.00 -1.520158881e+00 -1.520158881e+00 3.02 -1.519865355e+00 -1.519865355e+00 3.04 -1.517562146e+00 -1.517562146e+00 3.06 -1.513408532e+00 -1.513408532e+00 3.08 -1.507554178e+00 -1.507554178e+00 3.10 -1.500139641e+00 -1.500139641e+00 3.12 -1.491296838e+00 -1.491296838e+00 3.14 -1.481149503e+00 -1.481149503e+00 3.16 -1.469813623e+00 -1.469813623e+00 3.18 -1.457397846e+00 -1.457397846e+00 3.20 -1.444003880e+00 -1.444003880e+00 3.22 -1.429726865e+00 -1.429726865e+00 3.24 -1.414655738e+00 -1.414655738e+00 3.26 -1.398873569e+00 -1.398873569e+00 3.28 -1.382457888e+00 -1.382457888e+00 3.30 -1.365480993e+00 -1.365480993e+00 3.32 -1.348010250e+00 -1.348010250e+00 3.34 -1.330108367e+00 -1.330108367e+00 3.36 -1.311833662e+00 -1.311833662e+00 3.38 -1.293240318e+00 -1.293240318e+00 3.40 -1.274378619e+00 -1.274378619e+00 3.42 -1.255295185e+00 -1.255295185e+00 3.44 -1.236033180e+00 -1.236033180e+00 3.46 -1.216632524e+00 -1.216632524e+00 3.48 -1.197130085e+00 -1.197130085e+00 3.50 -1.177559862e+00 -1.177559862e+00 3.52 -1.157953165e+00 -1.157953165e+00 3.54 -1.138338775e+00 -1.138338775e+00 3.56 -1.118743105e+00 -1.118743105e+00 3.58 -1.099190347e+00 -1.099190347e+00 3.60 -1.079702612e+00 -1.079702612e+00 3.62 -1.060300064e+00 -1.060300064e+00 3.64 -1.041001048e+00 -1.041001048e+00 3.66 -1.021822205e+00 -1.021822205e+00 3.68 -1.002778585e+00 -1.002778585e+00 3.70 -9.838837585e-01 -9.838837585e-01 3.72 -9.651499110e-01 -9.651499110e-01 3.74 -9.465879410e-01 -9.465879410e-01 3.76 -9.282075493e-01 -9.282075493e-01 3.78 -9.100173236e-01 -9.100173236e-01 3.80 -8.920248188e-01 -8.920248188e-01 3.82 -8.742366322e-01 -8.742366322e-01 3.84 -8.566584755e-01 -8.566584755e-01 3.86 -8.392952416e-01 -8.392952416e-01 3.88 -8.221510685e-01 -8.221510685e-01 3.90 -8.052293993e-01 -8.052293993e-01 3.92 -7.885330390e-01 -7.885330390e-01 3.94 -7.720642075e-01 -7.720642075e-01 3.96 -7.558245907e-01 -7.558245907e-01 3.98 -7.398153874e-01 -7.398153874e-01 4.00 -7.240373544e-01 -7.240373544e-01 4.02 -7.084908487e-01 -7.084908487e-01 4.04 -6.931758672e-01 -6.931758672e-01 4.06 -6.780920840e-01 -6.780920840e-01 4.08 -6.632388856e-01 -6.632388856e-01 4.10 -6.486154035e-01 -6.486154035e-01 4.12 -6.342205453e-01 -6.342205453e-01 4.14 -6.200530232e-01 -6.200530232e-01 4.16 -6.061113808e-01 -6.061113808e-01 4.18 -5.923940179e-01 -5.923940179e-01 4.20 -5.788992130e-01 -5.788992130e-01 4.22 -5.656251451e-01 -5.656251451e-01 4.24 -5.525699122e-01 -5.525699122e-01 4.26 -5.397315488e-01 -5.397315488e-01 4.28 -5.271080422e-01 -5.271080422e-01 4.30 -5.146973459e-01 -5.146973459e-01 4.32 -5.024973928e-01 -5.024973928e-01 4.34 -4.905061058e-01 -4.905061058e-01 4.36 -4.787214080e-01 -4.787214080e-01 4.38 -4.671412312e-01 -4.671412312e-01 4.40 -4.557635237e-01 -4.557635237e-01 4.42 -4.445862572e-01 -4.445862572e-01 4.44 -4.336074330e-01 -4.336074330e-01 4.46 -4.228250881e-01 -4.228250881e-01 4.48 -4.122373008e-01 -4.122373008e-01 4.50 -4.018421961e-01 -4.018421961e-01 4.52 -3.916379514e-01 -3.916379514e-01 4.54 -3.816228019e-01 -3.816228019e-01 4.56 -3.717950456e-01 -3.717950456e-01 4.58 -3.621530480e-01 -3.621530480e-01 4.60 -3.526952464e-01 -3.526952464e-01 4.62 -3.434201516e-01 -3.434201516e-01 4.64 -3.343263492e-01 -3.343263492e-01 4.66 -3.254124973e-01 -3.254124973e-01 4.68 -3.166773213e-01 -3.166773213e-01 4.70 -3.081196054e-01 -3.081196054e-01 4.72 -2.997381791e-01 -2.997381791e-01 4.74 -2.915319010e-01 -2.915319010e-01 4.76 -2.834996367e-01 -2.834996367e-01 4.78 -2.756402343e-01 -2.756402343e-01 4.80 -2.679524971e-01 -2.679524971e-01 4.82 -2.604351537e-01 -2.604351537e-01 4.84 -2.530868285e-01 -2.530868285e-01 4.86 -2.459060134e-01 -2.459060134e-01 4.88 -2.388910414e-01 -2.388910414e-01 4.90 -2.320400654e-01 -2.320400654e-01 4.92 -2.253510420e-01 -2.253510420e-01 4.94 -2.188217213e-01 -2.188217213e-01 4.96 -2.124496441e-01 -2.124496441e-01 4.98 -2.062321463e-01 -2.062321463e-01 5.00 -2.001663697e-01 -2.001663697e-01 5.02 -1.942492791e-01 -1.942492791e-01 5.04 -1.884776845e-01 -1.884776845e-01 5.06 -1.828482672e-01 -1.828482672e-01 5.08 -1.773576086e-01 -1.773576086e-01 5.10 -1.720022197e-01 -1.720022197e-01 5.12 -1.667739618e-01 -1.667739618e-01 5.14 -1.613632928e-01 -1.613632928e-01 5.16 -1.543389864e-01 -1.543389864e-01 5.18 -1.430676444e-01 -1.430676444e-01 5.20 -1.328045462e-01 -1.328045462e-01 5.22 -1.286724154e-01 -1.286724154e-01 5.24 -1.246355919e-01 -1.246355919e-01 5.26 -1.206912972e-01 -1.206912972e-01 5.28 -1.168368410e-01 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-4.106520914e-02 -4.106520914e-02 5.82 -3.886398330e-02 -3.886398330e-02 5.84 -3.670111420e-02 -3.670111420e-02 5.86 -3.457525571e-02 -3.457525571e-02 5.88 -3.248508815e-02 -3.248508815e-02 5.90 -3.042931857e-02 -3.042931857e-02 5.92 -2.843018632e-02 -2.843018632e-02 5.94 -2.679974760e-02 -2.679974760e-02 5.96 -2.568024054e-02 -2.568024054e-02 5.98 -2.001959267e-02 -2.001959267e-02 6.00 -7.398369844e-23 -7.333881892e-23