# 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 = Cs2IdNa # 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 5.042904052e+05 5.042904052e+05 1.42 nan nan 1.44 nan nan 1.46 2.987376795e+05 2.987376795e+05 1.48 2.520680487e+05 2.520680487e+05 1.50 2.131625722e+05 2.131625722e+05 1.52 1.806521539e+05 1.806521539e+05 1.54 1.534222464e+05 1.534222464e+05 1.56 1.305636700e+05 1.305636700e+05 1.58 1.113321898e+05 1.113321898e+05 1.60 9.511768965e+04 9.511768965e+04 1.62 8.141828382e+04 8.141828382e+04 1.64 6.982020596e+04 6.982020596e+04 1.66 5.998164615e+04 5.998164615e+04 1.68 5.161950129e+04 5.161950129e+04 1.70 4.449878364e+04 4.449878364e+04 1.72 3.842403666e+04 3.842403666e+04 1.74 3.323224277e+04 3.323224277e+04 1.76 2.878727314e+04 2.878727314e+04 1.78 2.497519584e+04 2.497519584e+04 1.80 2.170043268e+04 2.170043268e+04 1.82 1.888259141e+04 1.888259141e+04 1.84 1.645410174e+04 1.645410174e+04 1.86 1.435789250e+04 1.435789250e+04 1.88 1.254573491e+04 1.254573491e+04 1.90 1.097678383e+04 1.097678383e+04 1.92 9.616436444e+03 9.616436444e+03 1.94 8.435270415e+03 8.435270415e+03 1.96 7.408260151e+03 7.408260151e+03 1.98 6.514040755e+03 6.514040755e+03 2.00 5.734425537e+03 5.734425537e+03 2.02 5.053846332e+03 5.053846332e+03 2.04 4.458964570e+03 4.458964570e+03 2.06 3.938339498e+03 3.938339498e+03 2.08 3.482131098e+03 3.482131098e+03 2.10 3.081899274e+03 3.081899274e+03 2.12 2.730369853e+03 2.730369853e+03 2.14 2.421259615e+03 2.421259615e+03 2.16 2.149149050e+03 2.149149050e+03 2.18 1.909347685e+03 1.909347685e+03 2.20 1.697789082e+03 1.697789082e+03 2.22 1.510954389e+03 1.510954389e+03 2.24 1.345787259e+03 1.345787259e+03 2.26 1.199627513e+03 1.199627513e+03 2.28 1.070161311e+03 1.070161311e+03 2.30 9.553711883e+02 9.553711883e+02 2.32 8.534994358e+02 8.534994358e+02 2.34 7.630035509e+02 7.630035509e+02 2.36 6.825420746e+02 6.825420746e+02 2.38 6.109461608e+02 6.109461608e+02 2.40 5.471850528e+02 5.471850528e+02 2.42 4.903545310e+02 4.903545310e+02 2.44 4.396589054e+02 4.396589054e+02 2.46 3.944023945e+02 3.944023945e+02 2.48 3.539707095e+02 3.539707095e+02 2.50 3.178229456e+02 3.178229456e+02 2.52 2.854780621e+02 2.854780621e+02 2.54 2.565168464e+02 2.565168464e+02 2.56 2.305701193e+02 2.305701193e+02 2.58 2.073087064e+02 2.073087064e+02 2.60 1.864412347e+02 1.864412347e+02 2.62 1.677098472e+02 1.677098472e+02 2.64 1.508858689e+02 1.508858689e+02 2.66 1.357662797e+02 1.357662797e+02 2.68 1.221709072e+02 1.221709072e+02 2.70 1.099395426e+02 1.099395426e+02 2.72 9.892957801e+01 9.892957801e+01 2.74 8.901326821e+01 8.901326821e+01 2.76 8.007789346e+01 8.007789346e+01 2.78 7.202350957e+01 7.202350957e+01 2.80 6.476014092e+01 6.476014092e+01 2.82 5.820723982e+01 5.820723982e+01 2.84 5.229344197e+01 5.229344197e+01 2.86 4.695460200e+01 4.695460200e+01 2.88 4.213351826e+01 4.213351826e+01 2.90 3.777832136e+01 3.777832136e+01 2.92 3.384322801e+01 3.384322801e+01 2.94 3.028705705e+01 3.028705705e+01 2.96 2.707280873e+01 2.707280873e+01 2.98 2.416720017e+01 2.416720017e+01 3.00 2.154035482e+01 2.154035482e+01 3.02 1.916539936e+01 1.916539936e+01 3.04 1.701687250e+01 1.701687250e+01 3.06 1.507407772e+01 1.507407772e+01 3.08 1.331790824e+01 1.331790824e+01 3.10 1.173066024e+01 1.173066024e+01 3.12 1.029636549e+01 1.029636549e+01 3.14 9.000565979e+00 9.000565979e+00 3.16 7.830308652e+00 7.830308652e+00 3.18 6.773800402e+00 6.773800402e+00 3.20 5.820414019e+00 5.820414019e+00 3.22 4.960592173e+00 4.960592173e+00 3.24 4.185634990e+00 4.185634990e+00 3.26 3.487669453e+00 3.487669453e+00 3.28 2.859568544e+00 2.859568544e+00 3.30 2.294879836e+00 2.294879836e+00 3.32 1.787725325e+00 1.787725325e+00 3.34 1.332685934e+00 1.332685934e+00 3.36 9.251517533e-01 9.251517533e-01 3.38 5.607544568e-01 5.607544568e-01 3.40 2.353707377e-01 2.353707377e-01 3.42 -5.443087740e-02 -5.443087740e-02 3.44 -3.118973595e-01 -3.118973595e-01 3.46 -5.404548467e-01 -5.404548467e-01 3.48 -7.425479991e-01 -7.425479991e-01 3.50 -9.203194095e-01 -9.203194095e-01 3.52 -1.076010203e+00 -1.076010203e+00 3.54 -1.211678975e+00 -1.211678975e+00 3.56 -1.329196247e+00 -1.329196247e+00 3.58 -1.430264309e+00 -1.430264309e+00 3.60 -1.516436143e+00 -1.516436143e+00 3.62 -1.589129355e+00 -1.589129355e+00 3.64 -1.649638658e+00 -1.649638658e+00 3.66 -1.699147052e+00 -1.699147052e+00 3.68 -1.738735842e+00 -1.738735842e+00 3.70 -1.769393596e+00 -1.769393596e+00 3.72 -1.792024175e+00 -1.792024175e+00 3.74 -1.807453923e+00 -1.807453923e+00 3.76 -1.816438118e+00 -1.816438118e+00 3.78 -1.819666771e+00 -1.819666771e+00 3.80 -1.817794114e+00 -1.817794114e+00 3.82 -1.811393050e+00 -1.811393050e+00 3.84 -1.801010548e+00 -1.801010548e+00 3.86 -1.787061725e+00 -1.787061725e+00 3.88 -1.769975534e+00 -1.769975534e+00 3.90 -1.750148774e+00 -1.750148774e+00 3.92 -1.727940463e+00 -1.727940463e+00 3.94 -1.703672068e+00 -1.703672068e+00 3.96 -1.677649969e+00 -1.677649969e+00 3.98 -1.650172316e+00 -1.650172316e+00 4.00 -1.621416773e+00 -1.621416773e+00 4.02 -1.591596105e+00 -1.591596105e+00 4.04 -1.560900278e+00 -1.560900278e+00 4.06 -1.529498518e+00 -1.529498518e+00 4.08 -1.497541242e+00 -1.497541242e+00 4.10 -1.465161868e+00 -1.465161868e+00 4.12 -1.432564920e+00 -1.432564920e+00 4.14 -1.399792595e+00 -1.399792595e+00 4.16 -1.366896018e+00 -1.366896018e+00 4.18 -1.333958243e+00 -1.333958243e+00 4.20 -1.301052457e+00 -1.301052457e+00 4.22 -1.268243109e+00 -1.268243109e+00 4.24 -1.235586943e+00 -1.235586943e+00 4.26 -1.203133913e+00 -1.203133913e+00 4.28 -1.170928012e+00 -1.170928012e+00 4.30 -1.139007994e+00 -1.139007994e+00 4.32 -1.107408020e+00 -1.107408020e+00 4.34 -1.076158212e+00 -1.076158212e+00 4.36 -1.045285139e+00 -1.045285139e+00 4.38 -1.014818065e+00 -1.014818065e+00 4.40 -9.847734968e-01 -9.847734968e-01 4.42 -9.551667201e-01 -9.551667201e-01 4.44 -9.260138290e-01 -9.260138290e-01 4.46 -8.973289018e-01 -8.973289018e-01 4.48 -8.691241865e-01 -8.691241865e-01 4.50 -8.414969643e-01 -8.414969643e-01 4.52 -8.143814240e-01 -8.143814240e-01 4.54 -7.877515741e-01 -7.877515741e-01 4.56 -7.616173414e-01 -7.616173414e-01 4.58 -7.359872461e-01 -7.359872461e-01 4.60 -7.108679884e-01 -7.108679884e-01 4.62 -6.862647790e-01 -6.862647790e-01 4.64 -6.621814767e-01 -6.621814767e-01 4.66 -6.386206136e-01 -6.386206136e-01 4.68 -6.155830181e-01 -6.155830181e-01 4.70 -5.930701419e-01 -5.930701419e-01 4.72 -5.710816039e-01 -5.710816039e-01 4.74 -5.496162320e-01 -5.496162320e-01 4.76 -5.286721548e-01 -5.286721548e-01 4.78 -5.082468873e-01 -5.082468873e-01 4.80 -4.883374103e-01 -4.883374103e-01 4.82 -4.689402430e-01 -4.689402430e-01 4.84 -4.500515091e-01 -4.500515091e-01 4.86 -4.317627908e-01 -4.317627908e-01 4.88 -4.140025598e-01 -4.140025598e-01 4.90 -3.967210965e-01 -3.967210965e-01 4.92 -3.799151615e-01 -3.799151615e-01 4.94 -3.635812002e-01 -3.635812002e-01 4.96 -3.477149159e-01 -3.477149159e-01 4.98 -3.323107267e-01 -3.323107267e-01 5.00 -3.173666148e-01 -3.173666148e-01 5.02 -3.028780368e-01 -3.028780368e-01 5.04 -2.888402625e-01 -2.888402625e-01 5.06 -2.752483837e-01 -2.752483837e-01 5.08 -2.620973194e-01 -2.620973194e-01 5.10 -2.493818181e-01 -2.493818181e-01 5.12 -2.370964562e-01 -2.370964562e-01 5.14 -2.252356353e-01 -2.252356353e-01 5.16 -2.137935771e-01 -2.137935771e-01 5.18 -2.027643180e-01 -2.027643180e-01 5.20 -1.921417022e-01 -1.921417022e-01 5.22 -1.819193761e-01 -1.819193761e-01 5.24 -1.720907818e-01 -1.720907818e-01 5.26 -1.626491530e-01 -1.626491530e-01 5.28 -1.535875108e-01 -1.535875108e-01 5.30 -1.448986619e-01 -1.448986619e-01 5.32 -1.365751984e-01 -1.365751984e-01 5.34 -1.286094996e-01 -1.286094996e-01 5.36 -1.209937358e-01 -1.209937358e-01 5.38 -1.137198747e-01 -1.137198747e-01 5.40 -1.067810703e-01 -1.067810703e-01 5.42 -1.001906324e-01 -1.001906324e-01 5.44 -9.391854153e-02 -9.391854153e-02 5.46 -8.794945766e-02 -8.794945766e-02 5.48 -8.227522020e-02 -8.227522020e-02 5.50 -7.688745454e-02 -7.688745454e-02 5.52 -7.177760149e-02 -7.177760149e-02 5.54 -6.693694707e-02 -6.693694707e-02 5.56 -6.235665249e-02 -6.235665249e-02 5.58 -5.802778415e-02 -5.802778415e-02 5.60 -5.394134336e-02 -5.394134336e-02 5.62 -5.008829553e-02 -5.008829553e-02 5.64 -4.645959880e-02 -4.645959880e-02 5.66 -4.304623171e-02 -4.304623171e-02 5.68 -3.983921990e-02 -3.983921990e-02 5.70 -3.682966160e-02 -3.682966160e-02 5.72 -3.400875179e-02 -3.400875179e-02 5.74 -3.136783510e-02 -3.136783510e-02 5.76 -2.889852011e-02 -2.889852011e-02 5.78 -2.659220807e-02 -2.659220807e-02 5.80 -2.444069507e-02 -2.444069507e-02 5.82 -2.243597122e-02 -2.243597122e-02 5.84 -2.057023491e-02 -2.057023491e-02 5.86 -1.883590534e-02 -1.883590534e-02 5.88 -1.722563342e-02 -1.722563342e-02 5.90 -1.573231088e-02 -1.573231088e-02 5.92 -1.434907770e-02 -1.434907770e-02 5.94 -1.306932792e-02 -1.306932792e-02 5.96 -1.188671384e-02 -1.188671384e-02 5.98 -1.079514876e-02 -1.079514876e-02 6.00 -9.788808269e-03 -9.788808269e-03