# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2 # composition = MoUXe2 # 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 8.583624996e+03 8.583624996e+03 1.08 8.049962652e+03 8.049962652e+03 1.10 7.532409667e+03 7.532409667e+03 1.12 7.030694134e+03 7.030694134e+03 1.14 6.551483607e+03 6.551483607e+03 1.16 6.084821868e+03 6.084821868e+03 1.18 5.565567043e+03 5.565567043e+03 1.20 5.173772907e+03 5.173772907e+03 1.22 4.826885029e+03 4.826885029e+03 1.24 4.519441852e+03 4.519441852e+03 1.26 4.245562331e+03 4.245562331e+03 1.28 4.000514864e+03 4.000514864e+03 1.30 3.778620984e+03 3.778620984e+03 1.32 3.574591552e+03 3.574591552e+03 1.34 3.384981546e+03 3.384981546e+03 1.36 3.207690651e+03 3.207690651e+03 1.38 3.040578806e+03 3.040578806e+03 1.40 2.881425591e+03 2.881425591e+03 1.42 2.728068811e+03 2.728068811e+03 1.44 2.578381729e+03 2.578381729e+03 1.46 2.430614218e+03 2.430614218e+03 1.48 2.284345717e+03 2.284345717e+03 1.50 2.139286659e+03 2.139286659e+03 1.52 1.995086581e+03 1.995086581e+03 1.54 1.851540269e+03 1.851540269e+03 1.56 1.708424841e+03 1.708424841e+03 1.58 1.565544962e+03 1.565544962e+03 1.60 1.422879987e+03 1.422879987e+03 1.62 1.280490055e+03 1.280490055e+03 1.64 1.137916987e+03 1.137916987e+03 1.66 9.603447964e+02 9.603447964e+02 1.68 8.337412000e+02 8.337412000e+02 1.70 7.189991196e+02 7.189991196e+02 1.72 6.115700287e+02 6.115700287e+02 1.74 5.218259534e+02 5.218259534e+02 1.76 4.439029802e+02 4.439029802e+02 1.78 3.766142541e+02 3.766142541e+02 1.80 3.187246309e+02 3.187246309e+02 1.82 2.689034989e+02 2.689034989e+02 1.84 2.259247601e+02 2.259247601e+02 1.86 1.886029687e+02 1.886029687e+02 1.88 1.560518884e+02 1.560518884e+02 1.90 1.275541963e+02 1.275541963e+02 1.92 1.014149341e+02 1.014149341e+02 1.94 8.286783734e+01 8.286783734e+01 1.96 6.904145931e+01 6.904145931e+01 1.98 5.902362697e+01 5.902362697e+01 2.00 5.190830835e+01 5.190830835e+01 2.02 4.678201792e+01 4.678201792e+01 2.04 4.272283421e+01 4.272283421e+01 2.06 3.911401689e+01 3.911401689e+01 2.08 3.586344067e+01 3.586344067e+01 2.10 3.295543148e+01 3.295543148e+01 2.12 3.034713596e+01 3.034713596e+01 2.14 2.803268464e+01 2.803268464e+01 2.16 2.598131061e+01 2.598131061e+01 2.18 2.416766673e+01 2.416766673e+01 2.20 2.253121336e+01 2.253121336e+01 2.22 2.104675740e+01 2.104675740e+01 2.24 1.972443369e+01 1.972443369e+01 2.26 1.852486341e+01 1.852486341e+01 2.28 1.739187137e+01 1.739187137e+01 2.30 1.629142512e+01 1.629142512e+01 2.32 1.519666403e+01 1.519666403e+01 2.34 1.409195387e+01 1.409195387e+01 2.36 1.298890274e+01 1.298890274e+01 2.38 1.191850377e+01 1.191850377e+01 2.40 1.091580765e+01 1.091580765e+01 2.42 9.904160930e+00 9.904160930e+00 2.44 9.054715521e+00 9.054715521e+00 2.46 8.270082582e+00 8.270082582e+00 2.48 7.553253752e+00 7.553253752e+00 2.50 6.859678165e+00 6.859678165e+00 2.52 6.219460063e+00 6.219460063e+00 2.54 5.623699531e+00 5.623699531e+00 2.56 5.067124056e+00 5.067124056e+00 2.58 4.544201924e+00 4.544201924e+00 2.60 4.052945940e+00 4.052945940e+00 2.62 3.595160211e+00 3.595160211e+00 2.64 3.173487201e+00 3.173487201e+00 2.66 2.788632244e+00 2.788632244e+00 2.68 2.439672438e+00 2.439672438e+00 2.70 2.122882781e+00 2.122882781e+00 2.72 1.834269723e+00 1.834269723e+00 2.74 1.572393418e+00 1.572393418e+00 2.76 1.337065060e+00 1.337065060e+00 2.78 1.129656001e+00 1.129656001e+00 2.80 9.524835802e-01 9.524835802e-01 2.82 8.055084285e-01 8.055084285e-01 2.84 6.863726684e-01 6.863726684e-01 2.86 5.930104060e-01 5.930104060e-01 2.88 5.237810599e-01 5.237810599e-01 2.90 4.770152069e-01 4.770152069e-01 2.92 4.495980542e-01 4.495980542e-01 2.94 4.372415153e-01 4.372415153e-01 2.96 4.349218761e-01 4.349218761e-01 2.98 4.367930653e-01 4.367930653e-01 3.00 4.359853989e-01 4.359853989e-01 3.02 4.252081700e-01 4.252081700e-01 3.04 4.015030228e-01 4.015030228e-01 3.06 3.681869002e-01 3.681869002e-01 3.08 3.294328430e-01 3.294328430e-01 3.10 2.897472095e-01 2.897472095e-01 3.12 2.522640894e-01 2.522640894e-01 3.14 2.209198292e-01 2.209198292e-01 3.16 1.970577764e-01 1.970577764e-01 3.18 1.806546492e-01 1.806546492e-01 3.20 1.719318906e-01 1.719318906e-01 3.22 1.713153535e-01 1.713153535e-01 3.24 1.791099076e-01 1.791099076e-01 3.26 1.898748950e-01 1.898748950e-01 3.28 2.006867757e-01 2.006867757e-01 3.30 2.108848245e-01 2.108848245e-01 3.32 2.195124462e-01 2.195124462e-01 3.34 2.256043019e-01 2.256043019e-01 3.36 2.279392248e-01 2.279392248e-01 3.38 2.258116867e-01 2.258116867e-01 3.40 2.196967175e-01 2.196967175e-01 3.42 2.108829176e-01 2.108829176e-01 3.44 2.010331426e-01 2.010331426e-01 3.46 1.916316081e-01 1.916316081e-01 3.48 1.836343980e-01 1.836343980e-01 3.50 1.774818066e-01 1.774818066e-01 3.52 1.733760671e-01 1.733760671e-01 3.54 1.713000479e-01 1.713000479e-01 3.56 1.715120806e-01 1.715120806e-01 3.58 1.761716770e-01 1.761716770e-01 3.60 1.867582760e-01 1.867582760e-01 3.62 2.037520218e-01 2.037520218e-01 3.64 2.272073099e-01 2.272073099e-01 3.66 2.568312771e-01 2.568312771e-01 3.68 2.919553464e-01 2.919553464e-01 3.70 3.303489923e-01 3.303489923e-01 3.72 3.693400737e-01 3.693400737e-01 3.74 4.072302176e-01 4.072302176e-01 3.76 4.426294368e-01 4.426294368e-01 3.78 4.741450664e-01 4.741450664e-01 3.80 5.003120347e-01 5.003120347e-01 3.82 5.212906200e-01 5.212906200e-01 3.84 5.376390001e-01 5.376390001e-01 3.86 5.492904179e-01 5.492904179e-01 3.88 5.560399247e-01 5.560399247e-01 3.90 5.576638956e-01 5.576638956e-01 3.92 5.544674268e-01 5.544674268e-01 3.94 5.470384652e-01 5.470384652e-01 3.96 5.359736763e-01 5.359736763e-01 3.98 5.218738503e-01 5.218738503e-01 4.00 5.053206050e-01 5.053206050e-01 4.02 4.868737087e-01 4.868737087e-01 4.04 4.670915241e-01 4.670915241e-01 4.06 4.465305676e-01 4.465305676e-01 4.08 4.259277191e-01 4.259277191e-01 4.10 4.061017414e-01 4.061017414e-01 4.12 3.872741773e-01 3.872741773e-01 4.14 3.695859661e-01 3.695859661e-01 4.16 3.530688432e-01 3.530688432e-01 4.18 3.376772619e-01 3.376772619e-01 4.20 3.233357373e-01 3.233357373e-01 4.22 3.100068708e-01 3.100068708e-01 4.24 2.977735325e-01 2.977735325e-01 4.26 2.869197937e-01 2.869197937e-01 4.28 2.781530176e-01 2.781530176e-01 4.30 2.721979906e-01 2.721979906e-01 4.32 2.701128737e-01 2.701128737e-01 4.34 2.723145017e-01 2.723145017e-01 4.36 2.781249311e-01 2.781249311e-01 4.38 2.862304492e-01 2.862304492e-01 4.40 2.950368493e-01 2.950368493e-01 4.42 3.029304924e-01 3.029304924e-01 4.44 3.084577144e-01 3.084577144e-01 4.46 3.104775086e-01 3.104775086e-01 4.48 3.083486162e-01 3.083486162e-01 4.50 3.018684297e-01 3.018684297e-01 4.52 2.916652159e-01 2.916652159e-01 4.54 2.788014046e-01 2.788014046e-01 4.56 2.642379737e-01 2.642379737e-01 4.58 2.487624072e-01 2.487624072e-01 4.60 2.329769329e-01 2.329769329e-01 4.62 2.173274330e-01 2.173274330e-01 4.64 2.021489857e-01 2.021489857e-01 4.66 1.877251357e-01 1.877251357e-01 4.68 1.743946513e-01 1.743946513e-01 4.70 1.626010675e-01 1.626010675e-01 4.72 1.528889854e-01 1.528889854e-01 4.74 1.457191198e-01 1.457191198e-01 4.76 1.416113533e-01 1.416113533e-01 4.78 1.411493790e-01 1.411493790e-01 4.80 1.448949758e-01 1.448949758e-01 4.82 1.532819178e-01 1.532819178e-01 4.84 1.664300357e-01 1.664300357e-01 4.86 1.840231726e-01 1.840231726e-01 4.88 2.053075189e-01 2.053075189e-01 4.90 2.290458045e-01 2.290458045e-01 4.92 2.535212328e-01 2.535212328e-01 4.94 2.769347877e-01 2.769347877e-01 4.96 2.979174231e-01 2.979174231e-01 4.98 3.152194910e-01 3.152194910e-01 5.00 3.277105535e-01 3.277105535e-01 5.02 3.344931484e-01 3.344931484e-01 5.04 3.351648424e-01 3.351648424e-01 5.06 3.298328402e-01 3.298328402e-01 5.08 3.190232768e-01 3.190232768e-01 5.10 3.035713962e-01 3.035713962e-01 5.12 2.845038477e-01 2.845038477e-01 5.14 2.629289635e-01 2.629289635e-01 5.16 2.400321691e-01 2.400321691e-01 5.18 2.170054595e-01 2.170054595e-01 5.20 1.948805251e-01 1.948805251e-01 5.22 1.742554239e-01 1.742554239e-01 5.24 1.554802877e-01 1.554802877e-01 5.26 1.388198885e-01 1.388198885e-01 5.28 1.245115279e-01 1.245115279e-01 5.30 1.128031146e-01 1.128031146e-01 5.32 1.039768308e-01 1.039768308e-01 5.34 9.836132113e-02 9.836132113e-02 5.36 9.625733540e-02 9.625733540e-02 5.38 9.705064796e-02 9.705064796e-02 5.40 9.935466038e-02 9.935466038e-02 5.42 1.028556478e-01 1.028556478e-01 5.44 1.072829502e-01 1.072829502e-01 5.46 1.123639917e-01 1.123639917e-01 5.48 1.178285240e-01 1.178285240e-01 5.50 1.234151018e-01 1.234151018e-01 5.52 1.288775443e-01 1.288775443e-01 5.54 1.339913931e-01 1.339913931e-01 5.56 1.385613130e-01 1.385613130e-01 5.58 1.424381239e-01 1.424381239e-01 5.60 1.455264500e-01 1.455264500e-01 5.62 1.477611453e-01 1.477611453e-01 5.64 1.491005971e-01 1.491005971e-01 5.66 1.495222791e-01 1.495222791e-01 5.68 1.490169376e-01 1.490169376e-01 5.70 1.475811830e-01 1.475811830e-01 5.72 1.452094328e-01 1.452094328e-01 5.74 1.418841295e-01 1.418841295e-01 5.76 1.375655592e-01 1.375655592e-01 5.78 1.321963782e-01 1.321963782e-01 5.80 1.259406551e-01 1.259406551e-01 5.82 1.190831857e-01 1.190831857e-01 5.84 1.117920384e-01 1.117920384e-01 5.86 1.041414656e-01 1.041414656e-01 5.88 9.614844779e-02 9.614844779e-02 5.90 8.781062539e-02 8.781062539e-02 5.92 7.914027836e-02 7.914027836e-02 5.94 7.019064511e-02 7.019064511e-02 5.96 6.107154719e-02 6.107154719e-02 5.98 5.195306782e-02 5.195306782e-02 6.00 4.304081483e-02 4.304081483e-02