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33646606998
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note
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Relaxation of a ten-layer slab gives essentially the same changes of -4.2% and -0.1% for the first- and second-interlayer spacing.
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-
-
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35
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33646629945
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-
note
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12 to -3.4% at T = 300 K, which is, however, too small to account for the discrepancy with experiment.
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