# 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 = BrId2Rb # 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 4.142804307e+06 4.142804307e+06 1.42 nan nan 1.44 nan nan 1.46 2.196176535e+06 2.196176535e+06 1.48 1.787532420e+06 1.787532420e+06 1.50 1.458862534e+06 1.458862534e+06 1.52 1.193758035e+06 1.193758035e+06 1.54 9.793281088e+05 9.793281088e+05 1.56 8.054158248e+05 8.054158248e+05 1.58 6.639924014e+05 6.639924014e+05 1.60 5.486926255e+05 5.486926255e+05 1.62 4.544556370e+05 4.544556370e+05 1.64 3.772455736e+05 3.772455736e+05 1.66 3.138355111e+05 3.138355111e+05 1.68 2.616383272e+05 2.616383272e+05 1.70 2.185739804e+05 2.185739804e+05 1.72 1.829662060e+05 1.829662060e+05 1.74 1.534607032e+05 1.534607032e+05 1.76 1.289603653e+05 1.289603653e+05 1.78 1.085745108e+05 1.085745108e+05 1.80 9.157823185e+04 9.157823185e+04 1.82 7.738034517e+04 7.738034517e+04 1.84 6.549745912e+04 6.549745912e+04 1.86 5.553363396e+04 5.553363396e+04 1.88 4.716374688e+04 4.716374688e+04 1.90 4.012038205e+04 4.012038205e+04 1.92 3.418296744e+04 3.418296744e+04 1.94 2.916935503e+04 2.916935503e+04 1.96 2.492881790e+04 2.492881790e+04 1.98 2.133633381e+04 2.133633381e+04 2.00 1.828805848e+04 1.828805848e+04 2.02 1.569750806e+04 1.569750806e+04 2.04 1.349261391e+04 1.349261391e+04 2.06 1.161317893e+04 1.161317893e+04 2.08 1.000883658e+04 1.000883658e+04 2.10 8.637377022e+03 8.637377022e+03 2.12 7.463370502e+03 7.463370502e+03 2.14 6.457012406e+03 6.457012406e+03 2.16 5.593211889e+03 5.593211889e+03 2.18 4.850805274e+03 4.850805274e+03 2.20 4.211915052e+03 4.211915052e+03 2.22 3.661417442e+03 3.661417442e+03 2.24 3.186511449e+03 3.186511449e+03 2.26 2.776324472e+03 2.776324472e+03 2.28 2.421602615e+03 2.421602615e+03 2.30 2.114489120e+03 2.114489120e+03 2.32 1.848290421e+03 1.848290421e+03 2.34 1.617297263e+03 1.617297263e+03 2.36 1.416632127e+03 1.416632127e+03 2.38 1.242122903e+03 1.242122903e+03 2.40 1.090198880e+03 1.090198880e+03 2.42 9.578051325e+02 9.578051325e+02 2.44 8.423085653e+02 8.423085653e+02 2.46 7.414465334e+02 7.414465334e+02 2.48 6.532755006e+02 6.532755006e+02 2.50 5.761221861e+02 5.761221861e+02 2.52 5.085436161e+02 5.085436161e+02 2.54 4.492943323e+02 4.492943323e+02 2.56 3.972983316e+02 3.972983316e+02 2.58 3.516247987e+02 3.516247987e+02 2.60 3.114672328e+02 3.114672328e+02 2.62 2.761278736e+02 2.761278736e+02 2.64 2.450019632e+02 2.450019632e+02 2.66 2.175614334e+02 2.175614334e+02 2.68 1.933486600e+02 1.933486600e+02 2.70 1.719679100e+02 1.719679100e+02 2.72 1.530693500e+02 1.530693500e+02 2.74 1.363507557e+02 1.363507557e+02 2.76 1.215484343e+02 1.215484343e+02 2.78 1.084319952e+02 1.084319952e+02 2.80 9.680004511e+01 9.680004511e+01 2.82 8.647635124e+01 8.647635124e+01 2.84 7.730582412e+01 7.730582412e+01 2.86 6.915363065e+01 6.915363065e+01 2.88 6.190182403e+01 6.190182403e+01 2.90 5.544604234e+01 5.544604234e+01 2.92 4.969602555e+01 4.969602555e+01 2.94 4.456918055e+01 4.456918055e+01 2.96 3.999453880e+01 3.999453880e+01 2.98 3.590952643e+01 3.590952643e+01 3.00 3.225896780e+01 3.225896780e+01 3.02 2.899425960e+01 2.899425960e+01 3.04 2.607238649e+01 2.607238649e+01 3.06 2.345532056e+01 2.345532056e+01 3.08 2.110941915e+01 2.110941915e+01 3.10 1.900489963e+01 1.900489963e+01 3.12 1.711538089e+01 1.711538089e+01 3.14 1.541748971e+01 1.541748971e+01 3.16 1.389051938e+01 1.389051938e+01 3.18 1.251596446e+01 1.251596446e+01 3.20 1.127749871e+01 1.127749871e+01 3.22 1.016077866e+01 1.016077866e+01 3.24 9.152935615e+00 9.152935615e+00 3.26 8.242542763e+00 8.242542763e+00 3.28 7.419451083e+00 7.419451083e+00 3.30 6.674642145e+00 6.674642145e+00 3.32 6.000460942e+00 6.000460942e+00 3.34 5.389323986e+00 5.389323986e+00 3.36 4.834948709e+00 4.834948709e+00 3.38 4.331701285e+00 4.331701285e+00 3.40 3.874557462e+00 3.874557462e+00 3.42 3.459038929e+00 3.459038929e+00 3.44 3.081146903e+00 3.081146903e+00 3.46 2.737306378e+00 2.737306378e+00 3.48 2.424315808e+00 2.424315808e+00 3.50 2.139304438e+00 2.139304438e+00 3.52 1.879696741e+00 1.879696741e+00 3.54 1.643161394e+00 1.643161394e+00 3.56 1.427601263e+00 1.427601263e+00 3.58 1.231121252e+00 1.231121252e+00 3.60 1.052055728e+00 1.052055728e+00 3.62 8.889233582e-01 8.889233582e-01 3.64 7.401502691e-01 7.401502691e-01 3.66 6.044518245e-01 6.044518245e-01 3.68 4.804913655e-01 4.804913655e-01 3.70 3.673880815e-01 3.673880815e-01 3.72 2.638052845e-01 2.638052845e-01 3.74 1.691822540e-01 1.691822540e-01 3.76 8.284672030e-02 8.284672030e-02 3.78 4.028324951e-03 4.028324951e-03 3.80 -6.797315230e-02 -6.797315230e-02 3.82 -1.337935720e-01 -1.337935720e-01 3.84 -1.940096423e-01 -1.940096423e-01 3.86 -2.491436419e-01 -2.491436419e-01 3.88 -2.996677331e-01 -2.996677331e-01 3.90 -3.460079313e-01 -3.460079313e-01 3.92 -3.885477809e-01 -3.885477809e-01 3.94 -4.276129452e-01 -4.276129452e-01 3.96 -4.634909026e-01 -4.634909026e-01 3.98 -4.965070691e-01 -4.965070691e-01 4.00 -5.269062235e-01 -5.269062235e-01 4.02 -5.549060827e-01 -5.549060827e-01 4.04 -5.806998672e-01 -5.806998672e-01 4.06 -6.044578659e-01 -6.044578659e-01 4.08 -6.263320624e-01 -6.263320624e-01 4.10 -6.464567093e-01 -6.464567093e-01 4.12 -6.649499762e-01 -6.649499762e-01 4.14 -6.819163288e-01 -6.819163288e-01 4.16 -6.974438686e-01 -6.974438686e-01 4.18 -7.116199210e-01 -7.116199210e-01 4.20 -7.245176816e-01 -7.245176816e-01 4.22 -7.362823371e-01 -7.362823371e-01 4.24 -7.469010209e-01 -7.469010209e-01 4.26 -7.564005171e-01 -7.564005171e-01 4.28 -7.648335878e-01 -7.648335878e-01 4.30 -7.722487522e-01 -7.722487522e-01 4.32 -7.786909949e-01 -7.786909949e-01 4.34 -7.842023600e-01 -7.842023600e-01 4.36 -7.888224418e-01 -7.888224418e-01 4.38 -7.925887828e-01 -7.925887828e-01 4.40 -7.955371880e-01 -7.955371880e-01 4.42 -7.977019683e-01 -7.977019683e-01 4.44 -7.991161220e-01 -7.991161220e-01 4.46 -7.998114662e-01 -7.998114662e-01 4.48 -7.998187258e-01 -7.998187258e-01 4.50 -7.993882260e-01 -7.993882260e-01 4.52 -7.983589936e-01 -7.983589936e-01 4.54 -7.966730344e-01 -7.966730344e-01 4.56 -7.943664499e-01 -7.943664499e-01 4.58 -7.914729906e-01 -7.914729906e-01 4.60 -7.880242069e-01 -7.880242069e-01 4.62 -7.840495934e-01 -7.840495934e-01 4.64 -7.795767382e-01 -7.795767382e-01 4.66 -7.746252320e-01 -7.746252320e-01 4.68 -7.692259531e-01 -7.692259531e-01 4.70 -7.634017475e-01 -7.634017475e-01 4.72 -7.571737225e-01 -7.571737225e-01 4.74 -7.505617014e-01 -7.505617014e-01 4.76 -7.435840220e-01 -7.435840220e-01 4.78 -7.362581272e-01 -7.362581272e-01 4.80 -7.286012208e-01 -7.286012208e-01 4.82 -7.206290833e-01 -7.206290833e-01 4.84 -7.123567466e-01 -7.123567466e-01 4.86 -7.037985906e-01 -7.037985906e-01 4.88 -6.949684343e-01 -6.949684343e-01 4.90 -6.858796231e-01 -6.858796231e-01 4.92 -6.765451103e-01 -6.765451103e-01 4.94 -6.669775333e-01 -6.669775333e-01 4.96 -6.571881602e-01 -6.571881602e-01 4.98 -6.471897614e-01 -6.471897614e-01 5.00 -6.369951943e-01 -6.369951943e-01 5.02 -6.266164448e-01 -6.266164448e-01 5.04 -6.160654664e-01 -6.160654664e-01 5.06 -6.053542149e-01 -6.053542149e-01 5.08 -5.944946758e-01 -5.944946758e-01 5.10 -5.834988835e-01 -5.834988835e-01 5.12 -5.723789336e-01 -5.723789336e-01 5.14 -5.611469884e-01 -5.611469884e-01 5.16 -5.498219894e-01 -5.498219894e-01 5.18 -5.384137029e-01 -5.384137029e-01 5.20 -5.269258257e-01 -5.269258257e-01 5.22 -5.153738734e-01 -5.153738734e-01 5.24 -5.037703878e-01 -5.037703878e-01 5.26 -4.921278603e-01 -4.921278603e-01 5.28 -4.804587042e-01 -4.804587042e-01 5.30 -4.687752252e-01 -4.687752252e-01 5.32 -4.570895892e-01 -4.570895892e-01 5.34 -4.454137900e-01 -4.454137900e-01 5.36 -4.337596166e-01 -4.337596166e-01 5.38 -4.221386213e-01 -4.221386213e-01 5.40 -4.105620889e-01 -4.105620889e-01 5.42 -3.990410081e-01 -3.990410081e-01 5.44 -3.875860448e-01 -3.875860448e-01 5.46 -3.762075193e-01 -3.762075193e-01 5.48 -3.649153857e-01 -3.649153857e-01 5.50 -3.537192152e-01 -3.537192152e-01 5.52 -3.426281832e-01 -3.426281832e-01 5.54 -3.316510598e-01 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