# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = H2HeW # 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 1.223998579e+02 1.223998579e+02 1.00 1.119015200e+02 1.119015200e+02 1.02 1.023084157e+02 1.023084157e+02 1.04 9.346308699e+01 9.346308699e+01 1.06 8.521815919e+01 8.521815919e+01 1.08 7.747531024e+01 7.747531024e+01 1.10 7.020393397e+01 7.020393397e+01 1.12 6.337178931e+01 6.337178931e+01 1.14 5.695095466e+01 5.695095466e+01 1.16 5.094717663e+01 5.094717663e+01 1.18 4.533535299e+01 4.533535299e+01 1.20 4.009640019e+01 4.009640019e+01 1.22 3.521711819e+01 3.521711819e+01 1.24 3.069332212e+01 3.069332212e+01 1.26 2.654252375e+01 2.654252375e+01 1.28 2.273538672e+01 2.273538672e+01 1.30 1.923867846e+01 1.923867846e+01 1.32 1.602021495e+01 1.602021495e+01 1.34 1.305223139e+01 1.305223139e+01 1.36 1.031470059e+01 1.031470059e+01 1.38 7.795877705e+00 7.795877705e+00 1.40 5.490901660e+00 5.490901660e+00 1.42 3.392322146e+00 3.392322146e+00 1.44 1.489606867e+00 1.489606867e+00 1.46 -2.280056660e-01 -2.280056660e-01 1.48 -1.772674036e+00 -1.772674036e+00 1.50 -3.159569803e+00 -3.159569803e+00 1.52 -4.409999796e+00 -4.409999796e+00 1.54 -5.537697083e+00 -5.537697083e+00 1.56 -6.552096804e+00 -6.552096804e+00 1.58 -7.459511778e+00 -7.459511778e+00 1.60 -8.253132091e+00 -8.253132091e+00 1.62 -8.912041003e+00 -8.912041003e+00 1.64 -9.441497387e+00 -9.441497387e+00 1.66 -9.875729993e+00 -9.875729993e+00 1.68 -1.023866825e+01 -1.023866825e+01 1.70 -1.054238406e+01 -1.054238406e+01 1.72 -1.079704067e+01 -1.079704067e+01 1.74 -1.101211085e+01 -1.101211085e+01 1.76 -1.119165539e+01 -1.119165539e+01 1.78 -1.133594803e+01 -1.133594803e+01 1.80 -1.144645088e+01 -1.144645088e+01 1.82 -1.152519092e+01 -1.152519092e+01 1.84 -1.157564083e+01 -1.157564083e+01 1.86 -1.160040860e+01 -1.160040860e+01 1.88 -1.160170487e+01 -1.160170487e+01 1.90 -1.158170178e+01 -1.158170178e+01 1.92 -1.154303108e+01 -1.154303108e+01 1.94 -1.149162521e+01 -1.149162521e+01 1.96 -1.143407029e+01 -1.143407029e+01 1.98 -1.137501373e+01 -1.137501373e+01 2.00 -1.131912522e+01 -1.131912522e+01 2.02 -1.126468444e+01 -1.126468444e+01 2.04 -1.120312425e+01 -1.120312425e+01 2.06 -1.113496757e+01 -1.113496757e+01 2.08 -1.106111366e+01 -1.106111366e+01 2.10 -1.098246973e+01 -1.098246973e+01 2.12 -1.089992459e+01 -1.089992459e+01 2.14 -1.081420890e+01 -1.081420890e+01 2.16 -1.072552150e+01 -1.072552150e+01 2.18 -1.063386147e+01 -1.063386147e+01 2.20 -1.053904056e+01 -1.053904056e+01 2.22 -1.044089470e+01 -1.044089470e+01 2.24 -1.033947617e+01 -1.033947617e+01 2.26 -1.023494954e+01 -1.023494954e+01 2.28 -1.012751003e+01 -1.012751003e+01 2.30 -1.001738804e+01 -1.001738804e+01 2.32 -9.904854228e+00 -9.904854228e+00 2.34 -9.790220206e+00 -9.790220206e+00 2.36 -9.673979884e+00 -9.673979884e+00 2.38 -9.556963193e+00 -9.556963193e+00 2.40 -9.439468229e+00 -9.439468229e+00 2.42 -9.321643061e+00 -9.321643061e+00 2.44 -9.203713289e+00 -9.203713289e+00 2.46 -9.085990472e+00 -9.085990472e+00 2.48 -8.968879333e+00 -8.968879333e+00 2.50 -8.852884548e+00 -8.852884548e+00 2.52 -8.738367045e+00 -8.738367045e+00 2.54 -8.624753515e+00 -8.624753515e+00 2.56 -8.511205965e+00 -8.511205965e+00 2.58 -8.397018336e+00 -8.397018336e+00 2.60 -8.281942776e+00 -8.281942776e+00 2.62 -8.165813734e+00 -8.165813734e+00 2.64 -8.048457019e+00 -8.048457019e+00 2.66 -7.929711549e+00 -7.929711549e+00 2.68 -7.809668285e+00 -7.809668285e+00 2.70 -7.688648439e+00 -7.688648439e+00 2.72 -7.566806234e+00 -7.566806234e+00 2.74 -7.445013351e+00 -7.445013351e+00 2.76 -7.321206317e+00 -7.321206317e+00 2.78 -7.200269339e+00 -7.200269339e+00 2.80 -7.081848458e+00 -7.081848458e+00 2.82 -6.958357061e+00 -6.958357061e+00 2.84 -6.830001743e+00 -6.830001743e+00 2.86 -6.698441011e+00 -6.698441011e+00 2.88 -6.570368963e+00 -6.570368963e+00 2.90 -6.450270385e+00 -6.450270385e+00 2.92 -6.338375798e+00 -6.338375798e+00 2.94 -6.233485053e+00 -6.233485053e+00 2.96 -6.134173319e+00 -6.134173319e+00 2.98 -6.039141189e+00 -6.039141189e+00 3.00 -5.947205391e+00 -5.947205391e+00 3.02 -5.857290443e+00 -5.857290443e+00 3.04 -5.768855397e+00 -5.768855397e+00 3.06 -5.681512922e+00 -5.681512922e+00 3.08 -5.594836303e+00 -5.594836303e+00 3.10 -5.508375091e+00 -5.508375091e+00 3.12 -5.421712308e+00 -5.421712308e+00 3.14 -5.334699101e+00 -5.334699101e+00 3.16 -5.247381264e+00 -5.247381264e+00 3.18 -5.159825085e+00 -5.159825085e+00 3.20 -5.072095592e+00 -5.072095592e+00 3.22 -4.984256462e+00 -4.984256462e+00 3.24 -4.896369922e+00 -4.896369922e+00 3.26 -4.808496648e+00 -4.808496648e+00 3.28 -4.720695537e+00 -4.720695537e+00 3.30 -4.633019327e+00 -4.633019327e+00 3.32 -4.545488622e+00 -4.545488622e+00 3.34 -4.458313399e+00 -4.458313399e+00 3.36 -4.371862792e+00 -4.371862792e+00 3.38 -4.286233704e+00 -4.286233704e+00 3.40 -4.201400238e+00 -4.201400238e+00 3.42 -4.117333202e+00 -4.117333202e+00 3.44 -4.034000355e+00 -4.034000355e+00 3.46 -3.951366186e+00 -3.951366186e+00 3.48 -3.869391605e+00 -3.869391605e+00 3.50 -3.788033669e+00 -3.788033669e+00 3.52 -3.707254407e+00 -3.707254407e+00 3.54 -3.627049764e+00 -3.627049764e+00 3.56 -3.547424558e+00 -3.547424558e+00 3.58 -3.468383692e+00 -3.468383692e+00 3.60 -3.389932147e+00 -3.389932147e+00 3.62 -3.312074964e+00 -3.312074964e+00 3.64 -3.234817306e+00 -3.234817306e+00 3.66 -3.158164387e+00 -3.158164387e+00 3.68 -3.082121525e+00 -3.082121525e+00 3.70 -3.006694184e+00 -3.006694184e+00 3.72 -2.931887871e+00 -2.931887871e+00 3.74 -2.857708208e+00 -2.857708208e+00 3.76 -2.784161034e+00 -2.784161034e+00 3.78 -2.711252170e+00 -2.711252170e+00 3.80 -2.638987648e+00 -2.638987648e+00 3.82 -2.567373639e+00 -2.567373639e+00 3.84 -2.496416503e+00 -2.496416503e+00 3.86 -2.426122630e+00 -2.426122630e+00 3.88 -2.356498596e+00 -2.356498596e+00 3.90 -2.287551316e+00 -2.287551316e+00 3.92 -2.219287798e+00 -2.219287798e+00 3.94 -2.151715130e+00 -2.151715130e+00 3.96 -2.084840602e+00 -2.084840602e+00 3.98 -2.018671890e+00 -2.018671890e+00 4.00 -1.953217029e+00 -1.953217029e+00 4.02 -1.888483795e+00 -1.888483795e+00 4.04 -1.824481413e+00 -1.824481413e+00 4.06 -1.761216269e+00 -1.761216269e+00 4.08 -1.698698265e+00 -1.698698265e+00 4.10 -1.636940965e+00 -1.636940965e+00 4.12 -1.575953135e+00 -1.575953135e+00 4.14 -1.515702509e+00 -1.515702509e+00 4.16 -1.456295649e+00 -1.456295649e+00 4.18 -1.397749068e+00 -1.397749068e+00 4.20 -1.339839553e+00 -1.339839553e+00 4.22 -1.282686397e+00 -1.282686397e+00 4.24 -1.226398048e+00 -1.226398048e+00 4.26 -1.171280795e+00 -1.171280795e+00 4.28 -1.117993281e+00 -1.117993281e+00 4.30 -1.064886461e+00 -1.064886461e+00 4.32 -1.009369239e+00 -1.009369239e+00 4.34 -9.530867844e-01 -9.530867844e-01 4.36 -9.021614499e-01 -9.021614499e-01 4.38 -8.590166653e-01 -8.590166653e-01 4.40 -8.185632844e-01 -8.185632844e-01 4.42 -7.760993996e-01 -7.760993996e-01 4.44 -7.295330940e-01 -7.295330940e-01 4.46 -6.801487097e-01 -6.801487097e-01 4.48 -6.273684666e-01 -6.273684666e-01 4.50 -5.711504428e-01 -5.711504428e-01 4.52 -5.121340230e-01 -5.121340230e-01 4.54 -4.506988080e-01 -4.506988080e-01 4.56 -3.876646128e-01 -3.876646128e-01 4.58 -3.266925382e-01 -3.266925382e-01 4.60 -2.701646460e-01 -2.701646460e-01 4.62 -2.193726788e-01 -2.193726788e-01 4.64 -1.748558761e-01 -1.748558761e-01 4.66 -1.366549624e-01 -1.366549624e-01 4.68 -1.044982791e-01 -1.044982791e-01 4.70 -7.793390799e-02 -7.793390799e-02 4.72 -5.641966617e-02 -5.641966617e-02 4.74 -3.938103465e-02 -3.938103465e-02 4.76 -2.624541517e-02 -2.624541517e-02 4.78 -1.645959598e-02 -1.645959598e-02 4.80 -9.495943419e-03 -9.495943419e-03 4.82 -4.851624176e-03 -4.851624176e-03 4.84 -2.044102689e-03 -2.044102689e-03 4.86 -6.052493037e-04 -6.052493037e-04 4.88 -7.563717082e-05 -7.563717082e-05 4.90 2.703444409e-10 2.703444409e-10 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00