# 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 = Cs2FRb # 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 4.352979001e+05 nan 1.28 3.499616368e+05 3.499616368e+05 1.30 2.823208222e+05 2.823208222e+05 1.32 2.285140919e+05 2.285140919e+05 1.34 1.855633030e+05 1.855633030e+05 1.36 1.511626308e+05 1.511626308e+05 1.38 1.235198510e+05 1.235198510e+05 1.40 1.012364136e+05 1.012364136e+05 1.42 8.321756959e+04 8.321756959e+04 1.44 6.860315670e+04 6.860315670e+04 1.46 5.671480297e+04 5.671480297e+04 1.48 4.701646653e+04 4.701646653e+04 1.50 3.908255238e+04 3.908255238e+04 1.52 3.257422592e+04 3.257422592e+04 1.54 2.722105305e+04 2.722105305e+04 1.56 2.280657088e+04 2.280657088e+04 1.58 1.915681547e+04 1.915681547e+04 1.60 1.613170553e+04 1.613170553e+04 1.62 1.361806816e+04 1.361806816e+04 1.64 1.152447722e+04 1.152447722e+04 1.66 9.776586330e+03 9.776586330e+03 1.68 8.313889397e+03 8.313889397e+03 1.70 7.087026439e+03 7.087026439e+03 1.72 6.055635416e+03 6.055635416e+03 1.74 5.186634944e+03 5.186634944e+03 1.76 4.452823822e+03 4.452823822e+03 1.78 3.831815543e+03 3.831815543e+03 1.80 3.305117783e+03 3.305117783e+03 1.82 2.857448140e+03 2.857448140e+03 1.84 2.476136387e+03 2.476136387e+03 1.86 2.150664871e+03 2.150664871e+03 1.88 1.872266183e+03 1.872266183e+03 1.90 1.633633834e+03 1.633633834e+03 1.92 1.428661649e+03 1.428661649e+03 1.94 1.252234857e+03 1.252234857e+03 1.96 1.100062796e+03 1.100062796e+03 1.98 9.685429768e+02 9.685429768e+02 2.00 8.546287951e+02 8.546287951e+02 2.02 7.557614646e+02 7.557614646e+02 2.04 6.697808507e+02 6.697808507e+02 2.06 5.948535853e+02 5.948535853e+02 2.08 5.294244674e+02 5.294244674e+02 2.10 4.721727733e+02 4.721727733e+02 2.12 4.219736740e+02 4.219736740e+02 2.14 3.778674930e+02 3.778674930e+02 2.16 3.390378253e+02 3.390378253e+02 2.18 3.047830916e+02 3.047830916e+02 2.20 2.745010652e+02 2.745010652e+02 2.22 2.476722541e+02 2.476722541e+02 2.24 2.238613504e+02 2.238613504e+02 2.26 2.026866348e+02 2.026866348e+02 2.28 1.838187036e+02 1.838187036e+02 2.30 1.669737758e+02 1.669737758e+02 2.32 1.519059225e+02 1.519059225e+02 2.34 1.384018021e+02 1.384018021e+02 2.36 1.262763760e+02 1.262763760e+02 2.38 1.153689342e+02 1.153689342e+02 2.40 1.055405810e+02 1.055405810e+02 2.42 9.666630178e+01 9.666630178e+01 2.44 8.864095290e+01 8.864095290e+01 2.46 8.137130951e+01 8.137130951e+01 2.48 7.477566719e+01 7.477566719e+01 2.50 6.878219979e+01 6.878219979e+01 2.52 6.332763671e+01 6.332763671e+01 2.54 5.835618905e+01 5.835618905e+01 2.56 5.381872536e+01 5.381872536e+01 2.58 4.967183926e+01 4.967183926e+01 2.60 4.587689267e+01 4.587689267e+01 2.62 4.239969682e+01 4.239969682e+01 2.64 3.921007059e+01 3.921007059e+01 2.66 3.628088418e+01 3.628088418e+01 2.68 3.358796525e+01 3.358796525e+01 2.70 3.110968335e+01 3.110968335e+01 2.72 2.882668055e+01 2.882668055e+01 2.74 2.672147054e+01 2.672147054e+01 2.76 2.477872178e+01 2.477872178e+01 2.78 2.298437304e+01 2.298437304e+01 2.80 2.132574929e+01 2.132574929e+01 2.82 1.979140513e+01 1.979140513e+01 2.84 1.837098779e+01 1.837098779e+01 2.86 1.705511901e+01 1.705511901e+01 2.88 1.583528874e+01 1.583528874e+01 2.90 1.470375597e+01 1.470375597e+01 2.92 1.365348027e+01 1.365348027e+01 2.94 1.267804578e+01 1.267804578e+01 2.96 1.177104787e+01 1.177104787e+01 2.98 1.092752834e+01 1.092752834e+01 3.00 1.014290418e+01 1.014290418e+01 3.02 9.412683635e+00 9.412683635e+00 3.04 8.732755320e+00 8.732755320e+00 3.06 8.099356938e+00 8.099356938e+00 3.08 7.509034931e+00 7.509034931e+00 3.10 6.958620021e+00 6.958620021e+00 3.12 6.445156597e+00 6.445156597e+00 3.14 5.966021106e+00 5.966021106e+00 3.16 5.518817228e+00 5.518817228e+00 3.18 5.101280083e+00 5.101280083e+00 3.20 4.711345164e+00 4.711345164e+00 3.22 4.347144064e+00 4.347144064e+00 3.24 4.006935341e+00 4.006935341e+00 3.26 3.689104643e+00 3.689104643e+00 3.28 3.392166156e+00 3.392166156e+00 3.30 3.114755202e+00 3.114755202e+00 3.32 2.855611101e+00 2.855611101e+00 3.34 2.613549186e+00 2.613549186e+00 3.36 2.387502812e+00 2.387502812e+00 3.38 2.176473426e+00 2.176473426e+00 3.40 1.979528365e+00 1.979528365e+00 3.42 1.795799222e+00 1.795799222e+00 3.44 1.624475943e+00 1.624475943e+00 3.46 1.464801549e+00 1.464801549e+00 3.48 1.316067400e+00 1.316067400e+00 3.50 1.177609096e+00 1.177609096e+00 3.52 1.048802822e+00 1.048802822e+00 3.54 9.290610960e-01 9.290610960e-01 3.56 8.176572967e-01 8.176572967e-01 3.58 7.142660233e-01 7.142660233e-01 3.60 6.184169092e-01 6.184169092e-01 3.62 5.296360203e-01 5.296360203e-01 3.64 4.474769126e-01 4.474769126e-01 3.66 3.715188178e-01 3.715188178e-01 3.68 3.013636686e-01 3.013636686e-01 3.70 2.365109504e-01 2.365109504e-01 3.72 1.767630944e-01 1.767630944e-01 3.74 1.217826838e-01 1.217826838e-01 3.76 7.125260828e-02 7.125260828e-02 3.78 2.487459453e-02 2.487459453e-02 3.80 -1.763173302e-02 -1.763173302e-02 3.82 -5.654778781e-02 -5.654778781e-02 3.84 -9.215853059e-02 -9.215853059e-02 3.86 -1.246272350e-01 -1.246272350e-01 3.88 -1.541666040e-01 -1.541666040e-01 3.90 -1.809835479e-01 -1.809835479e-01 3.92 -2.052712372e-01 -2.052712372e-01 3.94 -2.272099194e-01 -2.272099194e-01 3.96 -2.469677057e-01 -2.469677057e-01 3.98 -2.647013319e-01 -2.647013319e-01 4.00 -2.805568895e-01 -2.805568895e-01 4.02 -2.946705294e-01 -2.946705294e-01 4.04 -3.071691349e-01 -3.071691349e-01 4.06 -3.181709640e-01 -3.181709640e-01 4.08 -3.277862592e-01 -3.277862592e-01 4.10 -3.361170526e-01 -3.361170526e-01 4.12 -3.432582767e-01 -3.432582767e-01 4.14 -3.493015799e-01 -3.493015799e-01 4.16 -3.543305152e-01 -3.543305152e-01 4.18 -3.584231557e-01 -3.584231557e-01 4.20 -3.616524936e-01 -3.616524936e-01 4.22 -3.640868159e-01 -3.640868159e-01 4.24 -3.658404218e-01 -3.658404218e-01 4.26 -3.669135745e-01 -3.669135745e-01 4.28 -3.673620854e-01 -3.673620854e-01 4.30 -3.672405568e-01 -3.672405568e-01 4.32 -3.665983680e-01 -3.665983680e-01 4.34 -3.654830744e-01 -3.654830744e-01 4.36 -3.639384914e-01 -3.639384914e-01 4.38 -3.620052786e-01 -3.620052786e-01 4.40 -3.597212524e-01 -3.597212524e-01 4.42 -3.571215172e-01 -3.571215172e-01 4.44 -3.542385852e-01 -3.542385852e-01 4.46 -3.511024864e-01 -3.511024864e-01 4.48 -3.477408714e-01 -3.477408714e-01 4.50 -3.442263348e-01 -3.442263348e-01 4.52 -3.405421010e-01 -3.405421010e-01 4.54 -3.366907923e-01 -3.366907923e-01 4.56 -3.326932978e-01 -3.326932978e-01 4.58 -3.285683493e-01 -3.285683493e-01 4.60 -3.243326425e-01 -3.243326425e-01 4.62 -3.200009583e-01 -3.200009583e-01 4.64 -3.155862866e-01 -3.155862866e-01 4.66 -3.110998244e-01 -3.110998244e-01 4.68 -3.065504692e-01 -3.065504692e-01 4.70 -3.019477234e-01 -3.019477234e-01 4.72 -2.972986347e-01 -2.972986347e-01 4.74 -2.926090790e-01 -2.926090790e-01 4.76 -2.878838820e-01 -2.878838820e-01 4.78 -2.831269392e-01 -2.831269392e-01 4.80 -2.783413337e-01 -2.783413337e-01 4.82 -2.735294506e-01 -2.735294506e-01 4.84 -2.686930870e-01 -2.686930870e-01 4.86 -2.638335590e-01 -2.638335590e-01 4.88 -2.589518020e-01 -2.589518020e-01 4.90 -2.540484667e-01 -2.540484667e-01 4.92 -2.491240087e-01 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