# 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 = Cl2CsRb # 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 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 1.067393396e+06 1.067393396e+06 1.38 8.571872814e+05 8.571872814e+05 1.40 6.906979080e+05 6.906979080e+05 1.42 5.583700212e+05 5.583700212e+05 1.44 4.528344544e+05 4.528344544e+05 1.46 3.683866099e+05 3.683866099e+05 1.48 3.005935990e+05 3.005935990e+05 1.50 2.459991664e+05 2.459991664e+05 1.52 2.018981933e+05 2.018981933e+05 1.54 1.661668823e+05 1.661668823e+05 1.56 1.371322008e+05 1.371322008e+05 1.58 1.134715937e+05 1.134715937e+05 1.60 9.413683412e+04 9.413683412e+04 1.62 7.829411010e+04 7.829411010e+04 1.64 6.527816772e+04 6.527816772e+04 1.66 5.455700398e+04 5.455700398e+04 1.68 4.570365720e+04 4.570365720e+04 1.70 3.837470077e+04 3.837470077e+04 1.72 3.229297928e+04 3.229297928e+04 1.74 2.723434299e+04 2.723434299e+04 1.76 2.301699221e+04 2.301699221e+04 1.78 1.949305771e+04 1.949305771e+04 1.80 1.654202864e+04 1.654202864e+04 1.82 1.406545135e+04 1.406545135e+04 1.84 1.198266755e+04 1.198266755e+04 1.86 1.022745538e+04 1.022745538e+04 1.88 8.745283088e+03 8.745283088e+03 1.90 7.491242253e+03 7.491242253e+03 1.92 6.428170852e+03 6.428170852e+03 1.94 5.525289829e+03 5.525289829e+03 1.96 4.757046110e+03 4.757046110e+03 1.98 4.102177669e+03 4.102177669e+03 2.00 3.542967559e+03 3.542967559e+03 2.02 3.064629074e+03 3.064629074e+03 2.04 2.654768421e+03 2.654768421e+03 2.06 2.303007188e+03 2.303007188e+03 2.08 2.000623181e+03 2.000623181e+03 2.10 1.740273051e+03 1.740273051e+03 2.12 1.515742869e+03 1.515742869e+03 2.14 1.321830149e+03 1.321830149e+03 2.16 1.154117063e+03 1.154117063e+03 2.18 1.008855684e+03 1.008855684e+03 2.20 8.828598614e+02 8.828598614e+02 2.22 7.734210016e+02 7.734210016e+02 2.24 6.782340223e+02 6.782340223e+02 2.26 5.953333185e+02 5.953333185e+02 2.28 5.230304581e+02 5.230304581e+02 2.30 4.598968655e+02 4.598968655e+02 2.32 4.047050071e+02 4.047050071e+02 2.34 3.563975769e+02 3.563975769e+02 2.36 3.140687462e+02 3.140687462e+02 2.38 2.769356996e+02 2.769356996e+02 2.40 2.443243173e+02 2.443243173e+02 2.42 2.156537908e+02 2.156537908e+02 2.44 1.904219149e+02 1.904219149e+02 2.46 1.681941836e+02 1.681941836e+02 2.48 1.485913767e+02 1.485913767e+02 2.50 1.312898870e+02 1.312898870e+02 2.52 1.160064912e+02 1.160064912e+02 2.54 1.024944135e+02 1.024944135e+02 2.56 9.053749601e+01 9.053749601e+01 2.58 7.994982520e+01 7.994982520e+01 2.60 7.056803968e+01 7.056803968e+01 2.62 6.225007304e+01 6.225007304e+01 2.64 5.486955862e+01 5.486955862e+01 2.66 4.831706635e+01 4.831706635e+01 2.68 4.249680860e+01 4.249680860e+01 2.70 3.732451385e+01 3.732451385e+01 2.72 3.272583477e+01 3.272583477e+01 2.74 2.863291625e+01 2.863291625e+01 2.76 2.498952547e+01 2.498952547e+01 2.78 2.174725712e+01 2.174725712e+01 2.80 1.886131595e+01 1.886131595e+01 2.82 1.629213676e+01 1.629213676e+01 2.84 1.400474376e+01 1.400474376e+01 2.86 1.196792000e+01 1.196792000e+01 2.88 1.015458566e+01 1.015458566e+01 2.90 8.540506189e+00 8.540506189e+00 2.92 7.104145235e+00 7.104145235e+00 2.94 5.826651232e+00 5.826651232e+00 2.96 4.690780201e+00 4.690780201e+00 2.98 3.681399264e+00 3.681399264e+00 3.00 2.785099318e+00 2.785099318e+00 3.02 1.990167619e+00 1.990167619e+00 3.04 1.286051902e+00 1.286051902e+00 3.06 6.633920151e-01 6.633920151e-01 3.08 1.137239675e-01 1.137239675e-01 3.10 -3.704255401e-01 -3.704255401e-01 3.12 -7.964729921e-01 -7.964729921e-01 3.14 -1.170367557e+00 -1.170367557e+00 3.16 -1.496466001e+00 -1.496466001e+00 3.18 -1.779610842e+00 -1.779610842e+00 3.20 -2.024137888e+00 -2.024137888e+00 3.22 -2.233918498e+00 -2.233918498e+00 3.24 -2.412470259e+00 -2.412470259e+00 3.26 -2.562968537e+00 -2.562968537e+00 3.28 -2.688262990e+00 -2.688262990e+00 3.30 -2.791304024e+00 -2.791304024e+00 3.32 -2.874117737e+00 -2.874117737e+00 3.34 -2.938768748e+00 -2.938768748e+00 3.36 -2.987226901e+00 -2.987226901e+00 3.38 -3.021282965e+00 -3.021282965e+00 3.40 -3.042595672e+00 -3.042595672e+00 3.42 -3.052646594e+00 -3.052646594e+00 3.44 -3.052734811e+00 -3.052734811e+00 3.46 -3.044087618e+00 -3.044087618e+00 3.48 -3.027817949e+00 -3.027817949e+00 3.50 -3.004946379e+00 -3.004946379e+00 3.52 -2.976386285e+00 -2.976386285e+00 3.54 -2.942985787e+00 -2.942985787e+00 3.56 -2.905457115e+00 -2.905457115e+00 3.58 -2.864420552e+00 -2.864420552e+00 3.60 -2.820585381e+00 -2.820585381e+00 3.62 -2.774328681e+00 -2.774328681e+00 3.64 -2.726105223e+00 -2.726105223e+00 3.66 -2.676319777e+00 -2.676319777e+00 3.68 -2.625325305e+00 -2.625325305e+00 3.70 -2.573427838e+00 -2.573427838e+00 3.72 -2.521129673e+00 -2.521129673e+00 3.74 -2.468463374e+00 -2.468463374e+00 3.76 -2.415532274e+00 -2.415532274e+00 3.78 -2.362498384e+00 -2.362498384e+00 3.80 -2.309504726e+00 -2.309504726e+00 3.82 -2.256678548e+00 -2.256678548e+00 3.84 -2.204147008e+00 -2.204147008e+00 3.86 -2.151961562e+00 -2.151961562e+00 3.88 -2.100188607e+00 -2.100188607e+00 3.90 -2.048886724e+00 -2.048886724e+00 3.92 -1.998104246e+00 -1.998104246e+00 3.94 -1.947876839e+00 -1.947876839e+00 3.96 -1.898241828e+00 -1.898241828e+00 3.98 -1.849225684e+00 -1.849225684e+00 4.00 -1.800849806e+00 -1.800849806e+00 4.02 -1.753131371e+00 -1.753131371e+00 4.04 -1.706545116e+00 -1.706545116e+00 4.06 -1.660600476e+00 -1.660600476e+00 4.08 -1.615246472e+00 -1.615246472e+00 4.10 -1.570506727e+00 -1.570506727e+00 4.12 -1.526399782e+00 -1.526399782e+00 4.14 -1.482939648e+00 -1.482939648e+00 4.16 -1.440136340e+00 -1.440136340e+00 4.18 -1.397996354e+00 -1.397996354e+00 4.20 -1.356523127e+00 -1.356523127e+00 4.22 -1.315717459e+00 -1.315717459e+00 4.24 -1.275577910e+00 -1.275577910e+00 4.26 -1.236101175e+00 -1.236101175e+00 4.28 -1.197282427e+00 -1.197282427e+00 4.30 -1.159115651e+00 -1.159115651e+00 4.32 -1.121593948e+00 -1.121593948e+00 4.34 -1.084709825e+00 -1.084709825e+00 4.36 -1.048455469e+00 -1.048455469e+00 4.38 -1.012822998e+00 -1.012822998e+00 4.40 -9.778046995e-01 -9.778046995e-01 4.42 -9.433932482e-01 -9.433932482e-01 4.44 -9.095819086e-01 -9.095819086e-01 4.46 -8.763647144e-01 -8.763647144e-01 4.48 -8.437366299e-01 -8.437366299e-01 4.50 -8.117409147e-01 -8.117409147e-01 4.52 -7.803348308e-01 -7.803348308e-01 4.54 -7.494984079e-01 -7.494984079e-01 4.56 -7.192332861e-01 -7.192332861e-01 4.58 -6.895422344e-01 -6.895422344e-01 4.60 -6.604291879e-01 -6.604291879e-01 4.62 -6.318987219e-01 -6.318987219e-01 4.64 -6.039554030e-01 -6.039554030e-01 4.66 -5.766229603e-01 -5.766229603e-01 4.68 -5.498923785e-01 -5.498923785e-01 4.70 -5.237748820e-01 -5.237748820e-01 4.72 -4.982805918e-01 -4.982805918e-01 4.74 -4.734202102e-01 -4.734202102e-01 4.76 -4.492048380e-01 -4.492048380e-01 4.78 -4.256457742e-01 -4.256457742e-01 4.80 -4.027543019e-01 -4.027543019e-01 4.82 -3.805414660e-01 -3.805414660e-01 4.84 -3.590178454e-01 -3.590178454e-01 4.86 -3.381933255e-01 -3.381933255e-01 4.88 -3.180936889e-01 -3.180936889e-01 4.90 -2.987227168e-01 -2.987227168e-01 4.92 -2.800699482e-01 -2.800699482e-01 4.94 -2.621408048e-01 -2.621408048e-01 4.96 -2.449385251e-01 -2.449385251e-01 4.98 -2.284653624e-01 -2.284653624e-01 5.00 -2.127213467e-01 -2.127213467e-01 5.02 -1.977043230e-01 -1.977043230e-01 5.04 -1.834100398e-01 -1.834100398e-01 5.06 -1.698321259e-01 -1.698321259e-01 5.08 -1.569620970e-01 -1.569620970e-01 5.10 -1.447893918e-01 -1.447893918e-01 5.12 -1.333014359e-01 -1.333014359e-01 5.14 -1.224837316e-01 -1.224837316e-01 5.16 -1.123199723e-01 -1.123199723e-01 5.18 -1.027921768e-01 -1.027921768e-01 5.20 -9.388084284e-02 -9.388084284e-02 5.22 -8.556511510e-02 -8.556511510e-02 5.24 -7.782296437e-02 -7.782296437e-02 5.26 -7.063137511e-02 -7.063137511e-02 5.28 -6.396653747e-02 -6.396653747e-02 5.30 -5.780404046e-02 -5.780404046e-02 5.32 -5.211906334e-02 -5.211906334e-02 5.34 -4.688656215e-02 -4.688656215e-02 5.36 -4.208144878e-02 -4.208144878e-02 5.38 -3.767876035e-02 -3.767876035e-02 5.40 -3.365381693e-02 -3.365381693e-02 5.42 -2.998236597e-02 -2.998236597e-02 5.44 -2.664071234e-02 -2.664071234e-02 5.46 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-4.778153694e-04 5.98 -3.922689546e-04 -3.922689546e-04 6.00 -3.641052531e-04 -3.641052531e-04