# 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 = IdK2Na # 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 9.860029996e+05 9.860029996e+05 1.42 8.065356953e+05 8.065356953e+05 1.44 6.615407522e+05 6.615407522e+05 1.46 5.440551590e+05 5.440551590e+05 1.48 4.485895922e+05 4.485895922e+05 1.50 3.708031716e+05 3.708031716e+05 1.52 3.072521595e+05 3.072521595e+05 1.54 2.551961099e+05 2.551961099e+05 1.56 2.124478416e+05 2.124478416e+05 1.58 1.772564637e+05 1.772564637e+05 1.60 1.482165900e+05 1.482165900e+05 1.62 1.241969860e+05 1.241969860e+05 1.64 1.042844994e+05 1.042844994e+05 1.66 8.774029560e+04 8.774029560e+04 1.68 7.396499581e+04 7.396499581e+04 1.70 6.247095821e+04 6.247095821e+04 1.72 5.286072549e+04 5.286072549e+04 1.74 4.480950942e+04 4.480950942e+04 1.76 3.805125288e+04 3.805125288e+04 1.78 3.236750583e+04 3.236750583e+04 1.80 2.757856369e+04 2.757856369e+04 1.82 2.353627131e+04 2.353627131e+04 1.84 2.011820459e+04 2.011820459e+04 1.86 1.722297519e+04 1.722297519e+04 1.88 1.476647738e+04 1.476647738e+04 1.90 1.267880890e+04 1.267880890e+04 1.92 1.090176039e+04 1.090176039e+04 1.94 9.386741620e+03 9.386741620e+03 1.96 8.093140107e+03 8.093140107e+03 1.98 6.986950313e+03 6.986950313e+03 2.00 6.039643687e+03 6.039643687e+03 2.02 5.227248587e+03 5.227248587e+03 2.04 4.529588389e+03 4.529588389e+03 2.06 3.929641948e+03 3.929641948e+03 2.08 3.413041888e+03 3.413041888e+03 2.10 2.967634752e+03 2.967634752e+03 2.12 2.583126657e+03 2.583126657e+03 2.14 2.250778967e+03 2.250778967e+03 2.16 1.963175149e+03 1.963175149e+03 2.18 1.713995947e+03 1.713995947e+03 2.20 1.497855933e+03 1.497855933e+03 2.22 1.310164232e+03 1.310164232e+03 2.24 1.146998067e+03 1.146998067e+03 2.26 1.004999617e+03 1.004999617e+03 2.28 8.812935065e+02 8.812935065e+02 2.30 7.734148622e+02 7.734148622e+02 2.32 6.792449947e+02 6.792449947e+02 2.34 5.969621471e+02 5.969621471e+02 2.36 5.249959975e+02 5.249959975e+02 2.38 4.619949879e+02 4.619949879e+02 2.40 4.067928231e+02 4.067928231e+02 2.42 3.583819413e+02 3.583819413e+02 2.44 3.158908246e+02 3.158908246e+02 2.46 2.785650616e+02 2.785650616e+02 2.48 2.457507556e+02 2.457507556e+02 2.50 2.168804649e+02 2.168804649e+02 2.52 1.914611970e+02 1.914611970e+02 2.54 1.690659855e+02 1.690659855e+02 2.56 1.493200743e+02 1.493200743e+02 2.58 1.318983837e+02 1.318983837e+02 2.60 1.165174540e+02 1.165174540e+02 2.62 1.029301126e+02 1.029301126e+02 2.64 9.092044987e+01 9.092044987e+01 2.66 8.029941439e+01 8.029941439e+01 2.68 7.090153454e+01 7.090153454e+01 2.70 6.258157024e+01 6.258157024e+01 2.72 5.521269223e+01 5.521269223e+01 2.74 4.868324847e+01 4.868324847e+01 2.76 4.289529385e+01 4.289529385e+01 2.78 3.776284669e+01 3.776284669e+01 2.80 3.321046564e+01 3.321046564e+01 2.82 2.917107248e+01 2.917107248e+01 2.84 2.558590419e+01 2.558590419e+01 2.86 2.240316127e+01 2.240316127e+01 2.88 1.957727599e+01 1.957727599e+01 2.90 1.706776597e+01 1.706776597e+01 2.92 1.483899665e+01 1.483899665e+01 2.94 1.285948413e+01 1.285948413e+01 2.96 1.110138514e+01 1.110138514e+01 2.98 9.540061836e+00 9.540061836e+00 3.00 8.153700452e+00 8.153700452e+00 3.02 6.922977077e+00 6.922977077e+00 3.04 5.830765369e+00 5.830765369e+00 3.06 4.861855009e+00 4.861855009e+00 3.08 4.002750376e+00 4.002750376e+00 3.10 3.241545802e+00 3.241545802e+00 3.12 2.567612321e+00 2.567612321e+00 3.14 1.971505095e+00 1.971505095e+00 3.16 1.444827095e+00 1.444827095e+00 3.18 9.800859241e-01 9.800859241e-01 3.20 5.706180636e-01 5.706180636e-01 3.22 2.105105756e-01 2.105105756e-01 3.24 -1.054570740e-01 -1.054570740e-01 3.26 -3.819942184e-01 -3.819942184e-01 3.28 -6.233015341e-01 -6.233015341e-01 3.30 -8.331287607e-01 -8.331287607e-01 3.32 -1.014828883e+00 -1.014828883e+00 3.34 -1.171397200e+00 -1.171397200e+00 3.36 -1.305506366e+00 -1.305506366e+00 3.38 -1.419554881e+00 -1.419554881e+00 3.40 -1.515692376e+00 -1.515692376e+00 3.42 -1.595847335e+00 -1.595847335e+00 3.44 -1.661748894e+00 -1.661748894e+00 3.46 -1.714950156e+00 -1.714950156e+00 3.48 -1.756846978e+00 -1.756846978e+00 3.50 -1.788695099e+00 -1.788695099e+00 3.52 -1.811618528e+00 -1.811618528e+00 3.54 -1.826876601e+00 -1.826876601e+00 3.56 -1.835225111e+00 -1.835225111e+00 3.58 -1.837347527e+00 -1.837347527e+00 3.60 -1.834004539e+00 -1.834004539e+00 3.62 -1.825881744e+00 -1.825881744e+00 3.64 -1.813602238e+00 -1.813602238e+00 3.66 -1.797719850e+00 -1.797719850e+00 3.68 -1.778732757e+00 -1.778732757e+00 3.70 -1.757092847e+00 -1.757092847e+00 3.72 -1.733206575e+00 -1.733206575e+00 3.74 -1.707439054e+00 -1.707439054e+00 3.76 -1.680117708e+00 -1.680117708e+00 3.78 -1.651535537e+00 -1.651535537e+00 3.80 -1.621959424e+00 -1.621959424e+00 3.82 -1.591619373e+00 -1.591619373e+00 3.84 -1.560718322e+00 -1.560718322e+00 3.86 -1.529438047e+00 -1.529438047e+00 3.88 -1.497938061e+00 -1.497938061e+00 3.90 -1.466357457e+00 -1.466357457e+00 3.92 -1.434816625e+00 -1.434816625e+00 3.94 -1.403418784e+00 -1.403418784e+00 3.96 -1.372262849e+00 -1.372262849e+00 3.98 -1.341457766e+00 -1.341457766e+00 4.00 -1.311005847e+00 -1.311005847e+00 4.02 -1.280958193e+00 -1.280958193e+00 4.04 -1.251355979e+00 -1.251355979e+00 4.06 -1.222230410e+00 -1.222230410e+00 4.08 -1.193604470e+00 -1.193604470e+00 4.10 -1.165493974e+00 -1.165493974e+00 4.12 -1.137908546e+00 -1.137908546e+00 4.14 -1.110852536e+00 -1.110852536e+00 4.16 -1.084325859e+00 -1.084325859e+00 4.18 -1.058324762e+00 -1.058324762e+00 4.20 -1.032842527e+00 -1.032842527e+00 4.22 -1.007870089e+00 -1.007870089e+00 4.24 -9.833965971e-01 -9.833965971e-01 4.26 -9.594099004e-01 -9.594099004e-01 4.28 -9.358969684e-01 -9.358969684e-01 4.30 -9.128442521e-01 -9.128442521e-01 4.32 -8.902514750e-01 -8.902514750e-01 4.34 -8.681888448e-01 -8.681888448e-01 4.36 -8.465233638e-01 -8.465233638e-01 4.38 -8.252459353e-01 -8.252459353e-01 4.40 -8.043465789e-01 -8.043465789e-01 4.42 -7.838156406e-01 -7.838156406e-01 4.44 -7.636440423e-01 -7.636440423e-01 4.46 -7.438230766e-01 -7.438230766e-01 4.48 -7.243444648e-01 -7.243444648e-01 4.50 -7.052871006e-01 -7.052871006e-01 4.52 -6.865688117e-01 -6.865688117e-01 4.54 -6.681491656e-01 -6.681491656e-01 4.56 -6.500254620e-01 -6.500254620e-01 4.58 -6.321953142e-01 -6.321953142e-01 4.60 -6.146561311e-01 -6.146561311e-01 4.62 -5.974053549e-01 -5.974053549e-01 4.64 -5.804405028e-01 -5.804405028e-01 4.66 -5.637591971e-01 -5.637591971e-01 4.68 -5.473591909e-01 -5.473591909e-01 4.70 -5.312383864e-01 -5.312383864e-01 4.72 -5.153948487e-01 -5.153948487e-01 4.74 -4.998268146e-01 -4.998268146e-01 4.76 -4.845326966e-01 -4.845326966e-01 4.78 -4.695110830e-01 -4.695110830e-01 4.80 -4.547607344e-01 -4.547607344e-01 4.82 -4.402805736e-01 -4.402805736e-01 4.84 -4.260695673e-01 -4.260695673e-01 4.86 -4.122228685e-01 -4.122228685e-01 4.88 -3.986727983e-01 -3.986727983e-01 4.90 -3.853738367e-01 -3.853738367e-01 4.92 -3.723272387e-01 -3.723272387e-01 4.94 -3.595341865e-01 -3.595341865e-01 4.96 -3.469954125e-01 -3.469954125e-01 4.98 -3.347109240e-01 -3.347109240e-01 5.00 -3.226844356e-01 -3.226844356e-01 5.02 -3.109153109e-01 -3.109153109e-01 5.04 -2.994042206e-01 -2.994042206e-01 5.06 -2.881517007e-01 -2.881517007e-01 5.08 -2.771581409e-01 -2.771581409e-01 5.10 -2.664237752e-01 -2.664237752e-01 5.12 -2.559486724e-01 -2.559486724e-01 5.14 -2.457327274e-01 -2.457327274e-01 5.16 -2.357756532e-01 -2.357756532e-01 5.18 -2.260769741e-01 -2.260769741e-01 5.20 -2.166360200e-01 -2.166360200e-01 5.22 -2.074519213e-01 -2.074519213e-01 5.24 -1.985236052e-01 -1.985236052e-01 5.26 -1.898497930e-01 -1.898497930e-01 5.28 -1.814289987e-01 -1.814289987e-01 5.30 -1.732595282e-01 -1.732595282e-01 5.32 -1.653394801e-01 -1.653394801e-01 5.34 -1.576667469e-01 -1.576667469e-01 5.36 -1.502390181e-01 -1.502390181e-01 5.38 -1.430537830e-01 -1.430537830e-01 5.40 -1.361083355e-01 -1.361083355e-01 5.42 -1.293997787e-01 -1.293997787e-01 5.44 -1.229250311e-01 -1.229250311e-01 5.46 -1.166808327e-01 -1.166808327e-01 5.48 -1.106637524e-01 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-1.987355531e-02 -1.987355531e-02