# 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 = Cs2KNa # 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 2.767998362e+03 1.28 2.585642571e+03 2.585642571e+03 1.30 2.416415764e+03 2.416415764e+03 1.32 2.259264773e+03 2.259264773e+03 1.34 2.113229792e+03 2.113229792e+03 1.36 1.977438127e+03 1.977438127e+03 1.38 1.851094806e+03 1.851094806e+03 1.40 1.733473040e+03 1.733473040e+03 1.42 1.623907761e+03 1.623907761e+03 1.44 1.521789677e+03 1.521789677e+03 1.46 1.426562534e+03 1.426562534e+03 1.48 1.337716898e+03 1.337716898e+03 1.50 1.254782935e+03 1.254782935e+03 1.52 1.177328170e+03 1.177328170e+03 1.54 1.104958592e+03 1.104958592e+03 1.56 1.037308722e+03 1.037308722e+03 1.58 9.740437400e+02 9.740437400e+02 1.60 9.148545491e+02 9.148545491e+02 1.62 8.594558667e+02 8.594558667e+02 1.64 8.075842448e+02 8.075842448e+02 1.66 7.589985586e+02 7.589985586e+02 1.68 7.134751221e+02 7.134751221e+02 1.70 6.708063700e+02 6.708063700e+02 1.72 6.308007026e+02 6.308007026e+02 1.74 5.932805276e+02 5.932805276e+02 1.76 5.580811233e+02 5.580811233e+02 1.78 5.250488891e+02 5.250488891e+02 1.80 4.940428466e+02 4.940428466e+02 1.82 4.649309192e+02 4.649309192e+02 1.84 4.375906606e+02 4.375906606e+02 1.86 4.119077866e+02 4.119077866e+02 1.88 3.877753863e+02 3.877753863e+02 1.90 3.650952113e+02 3.650952113e+02 1.92 3.437748390e+02 3.437748390e+02 1.94 3.237281137e+02 3.237281137e+02 1.96 3.048741609e+02 3.048741609e+02 1.98 2.871388982e+02 2.871388982e+02 2.00 2.704527818e+02 2.704527818e+02 2.02 2.547505499e+02 2.547505499e+02 2.04 2.399711472e+02 2.399711472e+02 2.06 2.260575585e+02 2.260575585e+02 2.08 2.129565228e+02 2.129565228e+02 2.10 2.006182753e+02 2.006182753e+02 2.12 1.889962561e+02 1.889962561e+02 2.14 1.780467956e+02 1.780467956e+02 2.16 1.677296611e+02 1.677296611e+02 2.18 1.580067596e+02 1.580067596e+02 2.20 1.488427064e+02 1.488427064e+02 2.22 1.402040632e+02 1.402040632e+02 2.24 1.320598146e+02 1.320598146e+02 2.26 1.243813361e+02 1.243813361e+02 2.28 1.171414056e+02 1.171414056e+02 2.30 1.103143976e+02 1.103143976e+02 2.32 1.038766365e+02 1.038766365e+02 2.34 9.780580580e+01 9.780580580e+01 2.36 9.208092362e+01 9.208092362e+01 2.38 8.668228884e+01 8.668228884e+01 2.40 8.159138355e+01 8.159138355e+01 2.42 7.679075708e+01 7.679075708e+01 2.44 7.226388606e+01 7.226388606e+01 2.46 6.799551215e+01 6.799551215e+01 2.48 6.397101961e+01 6.397101961e+01 2.50 6.017654325e+01 6.017654325e+01 2.52 5.659904572e+01 5.659904572e+01 2.54 5.322617982e+01 5.322617982e+01 2.56 5.004651402e+01 5.004651402e+01 2.58 4.704908279e+01 4.704908279e+01 2.60 4.422347528e+01 4.422347528e+01 2.62 4.155978985e+01 4.155978985e+01 2.64 3.904854796e+01 3.904854796e+01 2.66 3.668112167e+01 3.668112167e+01 2.68 3.444949733e+01 3.444949733e+01 2.70 3.234583694e+01 3.234583694e+01 2.72 3.036270828e+01 3.036270828e+01 2.74 2.849318951e+01 2.849318951e+01 2.76 2.673072395e+01 2.673072395e+01 2.78 2.506913383e+01 2.506913383e+01 2.80 2.350260133e+01 2.350260133e+01 2.82 2.202563053e+01 2.202563053e+01 2.84 2.063312448e+01 2.063312448e+01 2.86 1.932024648e+01 1.932024648e+01 2.88 1.808244975e+01 1.808244975e+01 2.90 1.691546031e+01 1.691546031e+01 2.92 1.581526059e+01 1.581526059e+01 2.94 1.477807372e+01 1.477807372e+01 2.96 1.380034860e+01 1.380034860e+01 2.98 1.287874565e+01 1.287874565e+01 3.00 1.201012326e+01 1.201012326e+01 3.02 1.119152507e+01 1.119152507e+01 3.04 1.042016789e+01 1.042016789e+01 3.06 9.693415912e+00 9.693415912e+00 3.08 9.008793487e+00 9.008793487e+00 3.10 8.364001792e+00 8.364001792e+00 3.12 7.756842382e+00 7.756842382e+00 3.14 7.185194397e+00 7.185194397e+00 3.16 6.647159528e+00 6.647159528e+00 3.18 6.140887588e+00 6.140887588e+00 3.20 5.664628647e+00 5.664628647e+00 3.22 5.216729572e+00 5.216729572e+00 3.24 4.795628161e+00 4.795628161e+00 3.26 4.399847734e+00 4.399847734e+00 3.28 4.027992144e+00 4.027992144e+00 3.30 3.678741157e+00 3.678741157e+00 3.32 3.350818387e+00 3.350818387e+00 3.34 3.042929279e+00 3.042929279e+00 3.36 2.754144259e+00 2.754144259e+00 3.38 2.483386255e+00 2.483386255e+00 3.40 2.229577760e+00 2.229577760e+00 3.42 1.991868803e+00 1.991868803e+00 3.44 1.769355462e+00 1.769355462e+00 3.46 1.561183879e+00 1.561183879e+00 3.48 1.366456895e+00 1.366456895e+00 3.50 1.184436061e+00 1.184436061e+00 3.52 1.014511487e+00 1.014511487e+00 3.54 8.559930059e-01 8.559930059e-01 3.56 7.082295624e-01 7.082295624e-01 3.58 5.706068661e-01 5.706068661e-01 3.60 4.425452050e-01 4.425452050e-01 3.62 3.234974184e-01 3.234974184e-01 3.64 2.129470122e-01 2.129470122e-01 3.66 1.104064081e-01 1.104064081e-01 3.68 1.541531213e-02 1.541531213e-02 3.70 -7.246080907e-02 -7.246080907e-02 3.72 -1.536321545e-01 -1.536321545e-01 3.74 -2.284859302e-01 -2.284859302e-01 3.76 -2.973876135e-01 -2.973876135e-01 3.78 -3.606821506e-01 -3.606821506e-01 3.80 -4.186950925e-01 -4.186950925e-01 3.82 -4.717336807e-01 -4.717336807e-01 3.84 -5.201428201e-01 -5.201428201e-01 3.86 -5.641329308e-01 -5.641329308e-01 3.88 -6.039571451e-01 -6.039571451e-01 3.90 -6.398622765e-01 -6.398622765e-01 3.92 -6.720809879e-01 -6.720809879e-01 3.94 -7.008327061e-01 -7.008327061e-01 3.96 -7.263358045e-01 -7.263358045e-01 3.98 -7.488209062e-01 -7.488209062e-01 4.00 -7.684147217e-01 -7.684147217e-01 4.02 -7.852936905e-01 -7.852936905e-01 4.04 -7.996245991e-01 -7.996245991e-01 4.06 -8.115652309e-01 -8.115652309e-01 4.08 -8.212649678e-01 -8.212649678e-01 4.10 -8.288653488e-01 -8.288653488e-01 4.12 -8.345005832e-01 -8.345005832e-01 4.14 -8.382980226e-01 -8.382980226e-01 4.16 -8.403785925e-01 -8.403785925e-01 4.18 -8.408571864e-01 -8.408571864e-01 4.20 -8.398430230e-01 -8.398430230e-01 4.22 -8.374399710e-01 -8.374399710e-01 4.24 -8.337468415e-01 -8.337468415e-01 4.26 -8.288576526e-01 -8.288576526e-01 4.28 -8.228618674e-01 -8.228618674e-01 4.30 -8.158446083e-01 -8.158446083e-01 4.32 -8.078935901e-01 -8.078935901e-01 4.34 -7.991277969e-01 -7.991277969e-01 4.36 -7.895606519e-01 -7.895606519e-01 4.38 -7.792634103e-01 -7.792634103e-01 4.40 -7.683035574e-01 -7.683035574e-01 4.42 -7.567449554e-01 -7.567449554e-01 4.44 -7.446479814e-01 -7.446479814e-01 4.46 -7.320696591e-01 -7.320696591e-01 4.48 -7.190637839e-01 -7.190637839e-01 4.50 -7.056810437e-01 -7.056810437e-01 4.52 -6.919691373e-01 -6.919691373e-01 4.54 -6.779728889e-01 -6.779728889e-01 4.56 -6.637343631e-01 -6.637343631e-01 4.58 -6.492929778e-01 -6.492929778e-01 4.60 -6.346856180e-01 -6.346856180e-01 4.62 -6.199467493e-01 -6.199467493e-01 4.64 -6.051085314e-01 -6.051085314e-01 4.66 -5.902009328e-01 -5.902009328e-01 4.68 -5.752518450e-01 -5.752518450e-01 4.70 -5.602871964e-01 -5.602871964e-01 4.72 -5.453310665e-01 -5.453310665e-01 4.74 -5.304057982e-01 -5.304057982e-01 4.76 -5.155321087e-01 -5.155321087e-01 4.78 -5.007291989e-01 -5.007291989e-01 4.80 -4.860148589e-01 -4.860148589e-01 4.82 -4.714055709e-01 -4.714055709e-01 4.84 -4.569166076e-01 -4.569166076e-01 4.86 -4.425621263e-01 -4.425621263e-01 4.88 -4.283552576e-01 -4.283552576e-01 4.90 -4.143081887e-01 -4.143081887e-01 4.92 -4.004322406e-01 -4.004322406e-01 4.94 -3.867379393e-01 -3.867379393e-01 4.96 -3.732350803e-01 -3.732350803e-01 4.98 -3.599327865e-01 -3.599327865e-01 5.00 -3.468395600e-01 -3.468395600e-01 5.02 -3.339633268e-01 -3.339633268e-01 5.04 -3.213114756e-01 -3.213114756e-01 5.06 -3.088908902e-01 -3.088908902e-01 5.08 -2.967079764e-01 -2.967079764e-01 5.10 -2.847686833e-01 -2.847686833e-01 5.12 -2.730785196e-01 -2.730785196e-01 5.14 -2.616425652e-01 -2.616425652e-01 5.16 -2.504654792e-01 -2.504654792e-01 5.18 -2.395515043e-01 -2.395515043e-01 5.20 -2.289044677e-01 -2.289044677e-01 5.22 -2.185277802e-01 -2.185277802e-01 5.24 -2.084244329e-01 -2.084244329e-01 5.26 -1.985969932e-01 -1.985969932e-01 5.28 -1.890475992e-01 -1.890475992e-01 5.30 -1.797779541e-01 -1.797779541e-01 5.32 -1.707893204e-01 -1.707893204e-01 5.34 -1.620825150e-01 -1.620825150e-01 5.36 -1.536579046e-01 -1.536579046e-01 5.38 -1.455154028e-01 -1.455154028e-01 5.40 -1.376544678e-01 -1.376544678e-01 5.42 -1.300907670e-01 -1.300907670e-01 5.44 -1.228089578e-01 -1.228089578e-01 5.46 -1.158004248e-01 -1.158004248e-01 5.48 -1.090634385e-01 -1.090634385e-01 5.50 -1.025957512e-01 -1.025957512e-01 5.52 -9.639461607e-02 -9.639461607e-02 5.54 -9.045680865e-02 -9.045680865e-02 5.56 -8.477864876e-02 -8.477864876e-02 5.58 -7.935602434e-02 -7.935602434e-02 5.60 -7.418441649e-02 -7.418441649e-02 5.62 -6.925892555e-02 -6.925892555e-02 5.64 -6.457429837e-02 -6.457429837e-02 5.66 -6.012495634e-02 -6.012495634e-02 5.68 -5.590502438e-02 -5.590502438e-02 5.70 -5.190836031e-02 -5.190836031e-02 5.72 -4.812858485e-02 -4.812858485e-02 5.74 -4.455911177e-02 -4.455911177e-02 5.76 -4.119317811e-02 -4.119317811e-02 5.78 -3.802387439e-02 -3.802387439e-02 5.80 -3.504417441e-02 -3.504417441e-02 5.82 -3.224696470e-02 -3.224696470e-02 5.84 -2.962507324e-02 -2.962507324e-02 5.86 -2.719155236e-02 -2.719155236e-02 5.88 -2.493843225e-02 -2.493843225e-02 5.90 -2.283328586e-02 -2.283328586e-02 5.92 -2.086962842e-02 -2.086962842e-02 5.94 -1.904098329e-02 -1.904098329e-02 5.96 -1.734090851e-02 -1.734090851e-02 5.98 -1.576302154e-02 -1.576302154e-02 6.00 -1.430102237e-02 -1.430102237e-02