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84859082927
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"Empirical potentials" are explicit, classical functions of coordinates that do not require an eigenvalue calculation.
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"Empirical potentials" are explicit, classical functions of coordinates that do not require an eigenvalue calculation.
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12844286241
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84859016522
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Tables of parameters in Eq. for Al-Cu-Sc, as well as the crystal structure of the oC104 phase, are in Supplemental Material and on arXiv, Ref..
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Tables of parameters in Eq. for Al-Cu-Sc, as well as the crystal structure of the o C 104 phase, are in Supplemental Material and on arXiv, Ref..
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9
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0000024551
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84859087131
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* in Eq.] has a consistent value. Even our high-T MD samples were constrained to have the same density as at T=0 rather than the physical zero-pressure values.
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* in Eq.] has a consistent value. Even our high- T MD samples were constrained to have the same density as at T = 0 rather than the physical zero-pressure values.
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17
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84859097804
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Fits from forces alone were insufficiently constrained, including energy differences, even with low weight, improved the fit.
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Fits from forces alone were insufficiently constrained, including energy differences, even with low weight, improved the fit.
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18
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34249817074
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20
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84859016524
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An alternative weighting favoring accuracy in the energies would decrease the rms deviation for the energy data points to 7.9 meV/atom, while increasing the rms deviation of the force data to 0.15 eV/.
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An alternative weighting favoring accuracy in the energies would decrease the rms deviation for the energy data points to 7.9 meV/atom, while increasing the rms deviation of the force data to 0.15 eV/.
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21
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24244469999
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84859016528
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We observed a similar agreement between the GPT and EOPP fitted potentials in the Al-Co-Ni and Al-Cu-Fe systems.
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We observed a similar agreement between the GPT and EOPP fitted potentials in the Al-Co-Ni and Al-Cu-Fe systems.
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25
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35949020425
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Atomic structure of the binary icosahedral Yb-Cd quasicrystal
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30
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84859016526
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Properly "pseudo-fivefold," as this is in a cubic crystal.
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Properly "pseudo-fivefold," as this is in a cubic crystal.
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31
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79961110140
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PRBMDO 1098-0121 10.1103/PhysRevB.83.144202
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84859016527
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5.cP39 structure stable, coexisting with the cP168 structure, at T=0 K.
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5. cP39 structure stable, coexisting with the c P 168 structure, at T = 0 K.
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33
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84859087133
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See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.85.092102 for more information regarding our model;
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34
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84859016529
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e-print arXiv: 1109.6931v1 [cond-mat.mtrl-sci].
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