# 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 = BrCl2Na # 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 4.875830693e+03 4.875830693e+03 1.22 nan nan 1.24 nan nan 1.26 3.152136535e+03 3.152136535e+03 1.28 2.741519073e+03 2.741519073e+03 1.30 2.391350151e+03 2.391350151e+03 1.32 2.091873718e+03 2.091873718e+03 1.34 1.834976228e+03 1.834976228e+03 1.36 1.613957000e+03 1.613957000e+03 1.38 1.423200018e+03 1.423200018e+03 1.40 1.258280635e+03 1.258280635e+03 1.42 1.115252958e+03 1.115252958e+03 1.44 9.908650628e+02 9.908650628e+02 1.46 8.825434464e+02 8.825434464e+02 1.48 7.879279743e+02 7.879279743e+02 1.50 7.050557184e+02 7.050557184e+02 1.52 6.323078377e+02 6.323078377e+02 1.54 5.684440044e+02 5.684440044e+02 1.56 5.121347778e+02 5.121347778e+02 1.58 4.623647562e+02 4.623647562e+02 1.60 4.182832232e+02 4.182832232e+02 1.62 3.791958020e+02 3.791958020e+02 1.64 3.444280763e+02 3.444280763e+02 1.66 3.134254632e+02 3.134254632e+02 1.68 2.857274258e+02 2.857274258e+02 1.70 2.609478725e+02 2.609478725e+02 1.72 2.387494243e+02 2.387494243e+02 1.74 2.188175504e+02 2.188175504e+02 1.76 2.008572613e+02 2.008572613e+02 1.78 1.846432508e+02 1.846432508e+02 1.80 1.699805890e+02 1.699805890e+02 1.82 1.566994792e+02 1.566994792e+02 1.84 1.446494565e+02 1.446494565e+02 1.86 1.337134555e+02 1.337134555e+02 1.88 1.237651669e+02 1.237651669e+02 1.90 1.146968017e+02 1.146968017e+02 1.92 1.064174990e+02 1.064174990e+02 1.94 9.885112703e+01 9.885112703e+01 1.96 9.192809827e+01 9.192809827e+01 1.98 8.557756722e+01 8.557756722e+01 2.00 7.974449087e+01 7.974449087e+01 2.02 7.437876879e+01 7.437876879e+01 2.04 6.943728595e+01 6.943728595e+01 2.06 6.487791194e+01 6.487791194e+01 2.08 6.066432676e+01 6.066432676e+01 2.10 5.676414915e+01 5.676414915e+01 2.12 5.315246819e+01 5.315246819e+01 2.14 4.980065991e+01 4.980065991e+01 2.16 4.668493998e+01 4.668493998e+01 2.18 4.378479004e+01 4.378479004e+01 2.20 4.108183409e+01 4.108183409e+01 2.22 3.855920040e+01 3.855920040e+01 2.24 3.620419792e+01 3.620419792e+01 2.26 3.400020434e+01 3.400020434e+01 2.28 3.193541971e+01 3.193541971e+01 2.30 2.999864066e+01 2.999864066e+01 2.32 2.818011858e+01 2.818011858e+01 2.34 2.647110901e+01 2.647110901e+01 2.36 2.486411427e+01 2.486411427e+01 2.38 2.335137597e+01 2.335137597e+01 2.40 2.192646300e+01 2.192646300e+01 2.42 2.058358370e+01 2.058358370e+01 2.44 1.931734057e+01 1.931734057e+01 2.46 1.812324179e+01 1.812324179e+01 2.48 1.699705112e+01 1.699705112e+01 2.50 1.593487113e+01 1.593487113e+01 2.52 1.493336752e+01 1.493336752e+01 2.54 1.398945107e+01 1.398945107e+01 2.56 1.309836078e+01 1.309836078e+01 2.58 1.225870624e+01 1.225870624e+01 2.60 1.146780017e+01 1.146780017e+01 2.62 1.072366085e+01 1.072366085e+01 2.64 1.002391925e+01 1.002391925e+01 2.66 9.366166606e+00 9.366166606e+00 2.68 8.747655556e+00 8.747655556e+00 2.70 8.166575014e+00 8.166575014e+00 2.72 7.621395996e+00 7.621395996e+00 2.74 7.110099361e+00 7.110099361e+00 2.76 6.630761298e+00 6.630761298e+00 2.78 6.181505381e+00 6.181505381e+00 2.80 5.760528114e+00 5.760528114e+00 2.82 5.366071025e+00 5.366071025e+00 2.84 4.996512949e+00 4.996512949e+00 2.86 4.649966679e+00 4.649966679e+00 2.88 4.325201358e+00 4.325201358e+00 2.90 4.020823999e+00 4.020823999e+00 2.92 3.735427573e+00 3.735427573e+00 2.94 3.467708241e+00 3.467708241e+00 2.96 3.216411257e+00 3.216411257e+00 2.98 2.980367007e+00 2.980367007e+00 3.00 2.758509941e+00 2.758509941e+00 3.02 2.549931721e+00 2.549931721e+00 3.04 2.353826639e+00 2.353826639e+00 3.06 2.169322498e+00 2.169322498e+00 3.08 1.995675938e+00 1.995675938e+00 3.10 1.832244882e+00 1.832244882e+00 3.12 1.678453268e+00 1.678453268e+00 3.14 1.533911575e+00 1.533911575e+00 3.16 1.398003127e+00 1.398003127e+00 3.18 1.270301050e+00 1.270301050e+00 3.20 1.150415917e+00 1.150415917e+00 3.22 1.037989220e+00 1.037989220e+00 3.24 9.326826076e-01 9.326826076e-01 3.26 8.341495126e-01 8.341495126e-01 3.28 7.420775548e-01 7.420775548e-01 3.30 6.558292696e-01 6.558292696e-01 3.32 5.754262647e-01 5.754262647e-01 3.34 5.006358501e-01 5.006358501e-01 3.36 4.311154165e-01 4.311154165e-01 3.38 3.665250123e-01 3.665250123e-01 3.40 3.065243187e-01 3.065243187e-01 3.42 2.507771911e-01 2.507771911e-01 3.44 1.989521963e-01 1.989521963e-01 3.46 1.507247538e-01 1.507247538e-01 3.48 1.057796092e-01 1.057796092e-01 3.50 6.381342773e-02 6.381342773e-02 3.52 2.406216474e-02 2.406216474e-02 3.54 -1.344830419e-02 -1.344830419e-02 3.56 -4.862280038e-02 -4.862280038e-02 3.58 -8.172973274e-02 -8.172973274e-02 3.60 -1.130093912e-01 -1.130093912e-01 3.62 -1.426741564e-01 -1.426741564e-01 3.64 -1.709091647e-01 -1.709091647e-01 3.66 -1.978733935e-01 -1.978733935e-01 3.68 -2.237011184e-01 -2.237011184e-01 3.70 -2.485036815e-01 -2.485036815e-01 3.72 -2.723715006e-01 -2.723715006e-01 3.74 -2.953762475e-01 -2.953762475e-01 3.76 -3.175731206e-01 -3.175731206e-01 3.78 -3.390026175e-01 -3.390026175e-01 3.80 -3.596938831e-01 -3.596938831e-01 3.82 -3.796668883e-01 -3.796668883e-01 3.84 -3.989331921e-01 -3.989331921e-01 3.86 -4.174984332e-01 -4.174984332e-01 3.88 -4.353639523e-01 -4.353639523e-01 3.90 -4.525281953e-01 -4.525281953e-01 3.92 -4.689878893e-01 -4.689878893e-01 3.94 -4.847389982e-01 -4.847389982e-01 3.96 -4.997887875e-01 -4.997887875e-01 3.98 -5.141665501e-01 -5.141665501e-01 4.00 -5.278101899e-01 -5.278101899e-01 4.02 -5.407221343e-01 -5.407221343e-01 4.04 -5.533638063e-01 -5.533638063e-01 4.06 -5.652378815e-01 -5.652378815e-01 4.08 -5.762926311e-01 -5.762926311e-01 4.10 -5.865507486e-01 -5.865507486e-01 4.12 -5.960328251e-01 -5.960328251e-01 4.14 -6.047575446e-01 -6.047575446e-01 4.16 -6.127418661e-01 -6.127418661e-01 4.18 -6.200011944e-01 -6.200011944e-01 4.20 -6.265495440e-01 -6.265495440e-01 4.22 -6.324792653e-01 -6.324792653e-01 4.24 -6.377299938e-01 -6.377299938e-01 4.26 -6.422854838e-01 -6.422854838e-01 4.28 -6.461592007e-01 -6.461592007e-01 4.30 -6.493634955e-01 -6.493634955e-01 4.32 -6.519098266e-01 -6.519098266e-01 4.34 -6.538089814e-01 -6.538089814e-01 4.36 -6.550712938e-01 -6.550712938e-01 4.38 -6.557068577e-01 -6.557068577e-01 4.40 -6.557257345e-01 -6.557257345e-01 4.42 -6.551381516e-01 -6.551381516e-01 4.44 -6.539546919e-01 -6.539546919e-01 4.46 -6.521864694e-01 -6.521864694e-01 4.48 -6.499693150e-01 -6.499693150e-01 4.50 -6.473265260e-01 -6.473265260e-01 4.52 -6.441037661e-01 -6.441037661e-01 4.54 -6.403191731e-01 -6.403191731e-01 4.56 -6.359904596e-01 -6.359904596e-01 4.58 -6.311389636e-01 -6.311389636e-01 4.60 -6.257855684e-01 -6.257855684e-01 4.62 -6.199520475e-01 -6.199520475e-01 4.64 -6.136606403e-01 -6.136606403e-01 4.66 -6.069358727e-01 -6.069358727e-01 4.68 -5.998023883e-01 -5.998023883e-01 4.70 -5.922856243e-01 -5.922856243e-01 4.72 -5.844116984e-01 -5.844116984e-01 4.74 -5.762072729e-01 -5.762072729e-01 4.76 -5.676992727e-01 -5.676992727e-01 4.78 -5.589149167e-01 -5.589149167e-01 4.80 -5.498817420e-01 -5.498817420e-01 4.82 -5.406268941e-01 -5.406268941e-01 4.84 -5.311771677e-01 -5.311771677e-01 4.86 -5.215588113e-01 -5.215588113e-01 4.88 -5.118593534e-01 -5.118593534e-01 4.90 -5.021682932e-01 -5.021682932e-01 4.92 -4.923570690e-01 -4.923570690e-01 4.94 -4.824506196e-01 -4.824506196e-01 4.96 -4.724722620e-01 -4.724722620e-01 4.98 -4.624435971e-01 -4.624435971e-01 5.00 -4.523844382e-01 -4.523844382e-01 5.02 -4.423127656e-01 -4.423127656e-01 5.04 -4.322447069e-01 -4.322447069e-01 5.06 -4.221945444e-01 -4.221945444e-01 5.08 -4.121747485e-01 -4.121747485e-01 5.10 -4.021960363e-01 -4.021960363e-01 5.12 -3.922674544e-01 -3.922674544e-01 5.14 -3.823964831e-01 -3.823964831e-01 5.16 -3.725891599e-01 -3.725891599e-01 5.18 -3.628502192e-01 -3.628502192e-01 5.20 -3.531832457e-01 -3.531832457e-01 5.22 -3.435908366e-01 -3.435908366e-01 5.24 -3.340747707e-01 -3.340747707e-01 5.26 -3.246361799e-01 -3.246361799e-01 5.28 -3.152757195e-01 -3.152757195e-01 5.30 -3.059937349e-01 -3.059937349e-01 5.32 -2.967904204e-01 -2.967904204e-01 5.34 -2.876659682e-01 -2.876659682e-01 5.36 -2.786207045e-01 -2.786207045e-01 5.38 -2.696552104e-01 -2.696552104e-01 5.40 -2.607704277e-01 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