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46 clathrates may vary slightly with different guest species and Ga substitution ratio. LDA methods we used here underestimate the true lattice constants by about 1%-2%.
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64
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85037483161
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note
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46, so we estimate the true gap as 1.9 eV.
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85037459091
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note
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q = -0.25. The total scattering intensities are the weighted sum of framework scattering intensities (X1.0) and the guest scattering intensities (X0.2). The estimate of Raman intensities is only qualitative.
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