# 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 = ClFNa2 # 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 4.928138306e+03 4.928138306e+03 1.22 4.181189758e+03 4.181189758e+03 1.24 3.556793020e+03 3.556793020e+03 1.26 3.033196270e+03 3.033196270e+03 1.28 2.592988922e+03 2.592988922e+03 1.30 2.221935857e+03 2.221935857e+03 1.32 1.908215067e+03 1.908215067e+03 1.34 1.642365342e+03 1.642365342e+03 1.36 1.416493944e+03 1.416493944e+03 1.38 1.224111457e+03 1.224111457e+03 1.40 1.059914891e+03 1.059914891e+03 1.42 9.193529837e+02 9.193529837e+02 1.44 7.988114727e+02 7.988114727e+02 1.46 6.952795716e+02 6.952795716e+02 1.48 6.061490771e+02 6.061490771e+02 1.50 5.292448380e+02 5.292448380e+02 1.52 4.627407813e+02 4.627407813e+02 1.54 4.051524016e+02 4.051524016e+02 1.56 3.551937057e+02 3.551937057e+02 1.58 3.117707321e+02 3.117707321e+02 1.60 2.739610631e+02 2.739610631e+02 1.62 2.409887382e+02 2.409887382e+02 1.64 2.121859255e+02 2.121859255e+02 1.66 1.869760909e+02 1.869760909e+02 1.68 1.648860994e+02 1.648860994e+02 1.70 1.455019722e+02 1.455019722e+02 1.72 1.284782348e+02 1.284782348e+02 1.74 1.135145124e+02 1.135145124e+02 1.76 1.003370759e+02 1.003370759e+02 1.78 8.871788548e+01 8.871788548e+01 1.80 7.846085720e+01 7.846085720e+01 1.82 6.939609790e+01 6.939609790e+01 1.84 6.137069075e+01 6.137069075e+01 1.86 5.427046940e+01 5.427046940e+01 1.88 4.798175942e+01 4.798175942e+01 1.90 4.240635902e+01 4.240635902e+01 1.92 3.745858526e+01 3.745858526e+01 1.94 3.306347214e+01 3.306347214e+01 1.96 2.915561664e+01 2.915561664e+01 1.98 2.567844470e+01 2.567844470e+01 2.00 2.258106854e+01 2.258106854e+01 2.02 1.981947975e+01 1.981947975e+01 2.04 1.735429001e+01 1.735429001e+01 2.06 1.515079885e+01 1.515079885e+01 2.08 1.317843956e+01 1.317843956e+01 2.10 1.140880236e+01 1.140880236e+01 2.12 9.821560533e+00 9.821560533e+00 2.14 8.395780283e+00 8.395780283e+00 2.16 7.114232049e+00 7.114232049e+00 2.18 5.961213381e+00 5.961213381e+00 2.20 4.923170800e+00 4.923170800e+00 2.22 3.988278584e+00 3.988278584e+00 2.24 3.146618431e+00 3.146618431e+00 2.26 2.388721130e+00 2.388721130e+00 2.28 1.706357624e+00 1.706357624e+00 2.30 1.091980644e+00 1.091980644e+00 2.32 5.399969460e-01 5.399969460e-01 2.34 4.407272828e-02 4.407272828e-02 2.36 -4.005503382e-01 -4.005503382e-01 2.38 -7.982278712e-01 -7.982278712e-01 2.40 -1.152593202e+00 -1.152593202e+00 2.42 -1.467520725e+00 -1.467520725e+00 2.44 -1.746800865e+00 -1.746800865e+00 2.46 -1.994109461e+00 -1.994109461e+00 2.48 -2.211456632e+00 -2.211456632e+00 2.50 -2.401940081e+00 -2.401940081e+00 2.52 -2.567788415e+00 -2.567788415e+00 2.54 -2.710942064e+00 -2.710942064e+00 2.56 -2.834315150e+00 -2.834315150e+00 2.58 -2.939111482e+00 -2.939111482e+00 2.60 -3.026806670e+00 -3.026806670e+00 2.62 -3.099123629e+00 -3.099123629e+00 2.64 -3.157418372e+00 -3.157418372e+00 2.66 -3.203081177e+00 -3.203081177e+00 2.68 -3.237287952e+00 -3.237287952e+00 2.70 -3.261191100e+00 -3.261191100e+00 2.72 -3.275816612e+00 -3.275816612e+00 2.74 -3.282067245e+00 -3.282067245e+00 2.76 -3.280758764e+00 -3.280758764e+00 2.78 -3.272627946e+00 -3.272627946e+00 2.80 -3.258350650e+00 -3.258350650e+00 2.82 -3.238584386e+00 -3.238584386e+00 2.84 -3.213763351e+00 -3.213763351e+00 2.86 -3.184546440e+00 -3.184546440e+00 2.88 -3.151220219e+00 -3.151220219e+00 2.90 -3.114154702e+00 -3.114154702e+00 2.92 -3.073741473e+00 -3.073741473e+00 2.94 -3.030322183e+00 -3.030322183e+00 2.96 -2.984207804e+00 -2.984207804e+00 2.98 -2.935682688e+00 -2.935682688e+00 3.00 -2.885023342e+00 -2.885023342e+00 3.02 -2.832477562e+00 -2.832477562e+00 3.04 -2.778333449e+00 -2.778333449e+00 3.06 -2.722710187e+00 -2.722710187e+00 3.08 -2.665793516e+00 -2.665793516e+00 3.10 -2.607770554e+00 -2.607770554e+00 3.12 -2.548818547e+00 -2.548818547e+00 3.14 -2.489106125e+00 -2.489106125e+00 3.16 -2.429028499e+00 -2.429028499e+00 3.18 -2.368504030e+00 -2.368504030e+00 3.20 -2.307619576e+00 -2.307619576e+00 3.22 -2.246530594e+00 -2.246530594e+00 3.24 -2.185435107e+00 -2.185435107e+00 3.26 -2.124502584e+00 -2.124502584e+00 3.28 -2.063869845e+00 -2.063869845e+00 3.30 -2.003552236e+00 -2.003552236e+00 3.32 -1.943681630e+00 -1.943681630e+00 3.34 -1.884382227e+00 -1.884382227e+00 3.36 -1.825771803e+00 -1.825771803e+00 3.38 -1.767961552e+00 -1.767961552e+00 3.40 -1.711055788e+00 -1.711055788e+00 3.42 -1.655151535e+00 -1.655151535e+00 3.44 -1.600338041e+00 -1.600338041e+00 3.46 -1.546696253e+00 -1.546696253e+00 3.48 -1.494298294e+00 -1.494298294e+00 3.50 -1.443206979e+00 -1.443206979e+00 3.52 -1.393475407e+00 -1.393475407e+00 3.54 -1.345146658e+00 -1.345146658e+00 3.56 -1.298253632e+00 -1.298253632e+00 3.58 -1.252819031e+00 -1.252819031e+00 3.60 -1.208855505e+00 -1.208855505e+00 3.62 -1.166365967e+00 -1.166365967e+00 3.64 -1.125344057e+00 -1.125344057e+00 3.66 -1.085773390e+00 -1.085773390e+00 3.68 -1.047634761e+00 -1.047634761e+00 3.70 -1.011021994e+00 -1.011021994e+00 3.72 -9.757454607e-01 -9.757454607e-01 3.74 -9.417684796e-01 -9.417684796e-01 3.76 -9.090498756e-01 -9.090498756e-01 3.78 -8.775439538e-01 -8.775439538e-01 3.80 -8.472021393e-01 -8.472021393e-01 3.82 -8.179738989e-01 -8.179738989e-01 3.84 -7.898075862e-01 -7.898075862e-01 3.86 -7.626511969e-01 -7.626511969e-01 3.88 -7.364530266e-01 -7.364530266e-01 3.90 -7.111622291e-01 -7.111622291e-01 3.92 -6.867292747e-01 -6.867292747e-01 3.94 -6.631063161e-01 -6.631063161e-01 3.96 -6.402701057e-01 -6.402701057e-01 3.98 -6.182605683e-01 -6.182605683e-01 4.00 -5.969239936e-01 -5.969239936e-01 4.02 -5.762033465e-01 -5.762033465e-01 4.04 -5.562962949e-01 -5.562962949e-01 4.06 -5.369212428e-01 -5.369212428e-01 4.08 -5.180198149e-01 -5.180198149e-01 4.10 -4.995741056e-01 -4.995741056e-01 4.12 -4.815667184e-01 -4.815667184e-01 4.14 -4.639809204e-01 -4.639809204e-01 4.16 -4.468007853e-01 -4.468007853e-01 4.18 -4.300113239e-01 -4.300113239e-01 4.20 -4.135986006e-01 -4.135986006e-01 4.22 -3.975498338e-01 -3.975498338e-01 4.24 -3.818534792e-01 -3.818534792e-01 4.26 -3.664992952e-01 -3.664992952e-01 4.28 -3.514783886e-01 -3.514783886e-01 4.30 -3.367832410e-01 -3.367832410e-01 4.32 -3.224076212e-01 -3.224076212e-01 4.34 -3.083468512e-01 -3.083468512e-01 4.36 -2.945975091e-01 -2.945975091e-01 4.38 -2.811574317e-01 -2.811574317e-01 4.40 -2.680256619e-01 -2.680256619e-01 4.42 -2.552023596e-01 -2.552023596e-01 4.44 -2.426886965e-01 -2.426886965e-01 4.46 -2.304867370e-01 -2.304867370e-01 4.48 -2.185993069e-01 -2.185993069e-01 4.50 -2.070325311e-01 -2.070325311e-01 4.52 -1.959783067e-01 -1.959783067e-01 4.54 -1.852282721e-01 -1.852282721e-01 4.56 -1.747859023e-01 -1.747859023e-01 4.58 -1.646587631e-01 -1.646587631e-01 4.60 -1.548532200e-01 -1.548532200e-01 4.62 -1.453750167e-01 -1.453750167e-01 4.64 -1.362282745e-01 -1.362282745e-01 4.66 -1.274190915e-01 -1.274190915e-01 4.68 -1.189512277e-01 -1.189512277e-01 4.70 -1.108275471e-01 -1.108275471e-01 4.72 -1.030499419e-01 -1.030499419e-01 4.74 -9.561927342e-02 -9.561927342e-02 4.76 -8.853532748e-02 -8.853532748e-02 4.78 -8.179678723e-02 -8.179678723e-02 4.80 -7.540122179e-02 -7.540122179e-02 4.82 -6.934509115e-02 -6.934509115e-02 4.84 -6.362376643e-02 -6.362376643e-02 4.86 -5.823156467e-02 -5.823156467e-02 4.88 -5.322381456e-02 -5.322381456e-02 4.90 -4.865779013e-02 -4.865779013e-02 4.92 -4.437291997e-02 -4.437291997e-02 4.94 -4.036258212e-02 -4.036258212e-02 4.96 -3.661920370e-02 -3.661920370e-02 4.98 -3.313437070e-02 -3.313437070e-02 5.00 -2.989894092e-02 -2.989894092e-02 5.02 -2.690315819e-02 -2.690315819e-02 5.04 -2.413676614e-02 -2.413676614e-02 5.06 -2.158912003e-02 -2.158912003e-02 5.08 -1.924929519e-02 -1.924929519e-02 5.10 -1.710619083e-02 -1.710619083e-02 5.12 -1.514862795e-02 -1.514862795e-02 5.14 -1.336544072e-02 -1.336544072e-02 5.16 -1.174556037e-02 -1.174556037e-02 5.18 -1.027809104e-02 -1.027809104e-02 5.20 -8.952377397e-03 -8.952377397e-03 5.22 -7.758063669e-03 -7.758063669e-03 5.24 -6.685144115e-03 -6.685144115e-03 5.26 -5.724005047e-03 -5.724005047e-03 5.28 -4.865458656e-03 -4.865458656e-03 5.30 -4.100768981e-03 -4.100768981e-03 5.32 -3.421670493e-03 -3.421670493e-03 5.34 -2.820379811e-03 -2.820379811e-03 5.36 -2.289601135e-03 -2.289601135e-03 5.38 -1.822526028e-03 -1.822526028e-03 5.40 -1.412828187e-03 -1.412828187e-03 5.42 -1.054653860e-03 -1.054653860e-03 5.44 -7.426085516e-04 -7.426085516e-04 5.46 -5.653979248e-04 -5.653979248e-04 5.48 -4.512321084e-04 -4.512321084e-04 5.50 -3.505121936e-04 -3.505121936e-04 5.52 -2.619289760e-04 -2.619289760e-04 5.54 -1.842759517e-04 -1.842759517e-04 5.56 -1.164441415e-04 -1.164441415e-04 5.58 -5.741682285e-05 -5.741682285e-05 5.60 -1.693453562e-05 -1.693453562e-05 5.62 -1.503129810e-05 -1.503129810e-05 5.64 -1.331670747e-05 -1.331670747e-05 5.66 -1.177419558e-05 -1.177419558e-05 5.68 -1.038846824e-05 -1.038846824e-05 5.70 -9.145422337e-06 -9.145422337e-06 5.72 -8.032067062e-06 -8.032067062e-06 5.74 -7.047162613e-06 -7.047162613e-06 5.76 -6.177659476e-06 -6.177659476e-06 5.78 -5.399567096e-06 -5.399567096e-06 5.80 -4.704575384e-06 -4.704575384e-06 5.82 -4.085014759e-06 -4.085014759e-06 5.84 -3.533817249e-06 -3.533817249e-06 5.86 -3.044478985e-06 -3.044478985e-06 5.88 -2.611024144e-06 -2.611024144e-06 5.90 -2.227970360e-06 -2.227970360e-06 5.92 -1.890295630e-06 -1.890295630e-06 5.94 -1.593406730e-06 -1.593406730e-06 5.96 -1.333109135e-06 -1.333109135e-06 5.98 -1.105578430e-06 -1.105578430e-06 6.00 -9.073332208e-07 -9.073332208e-07