 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 1]](so5041fig1mag.jpg)
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Figure 1
Distribution of volume discrepancies [in %, calculated as 100% × (Vd-DFT − VExp)/VExp] for the 225 Acta Cryst. Section E crystal structures after energy optimization with the d-DFT method. (a) Raw data; (b) when taking into account a fitted linear temperature correction; (c) when omitting six outliers (see text). |
![[Figure 1]](so5041fig1.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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