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Information card for entry 1512556
Preview
| Coordinates | 1512556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Pt |
|---|---|
| Calculated formula | Pt |
| SMILES | [Pt] |
| Title of publication | Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals |
| Authors of publication | Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S. |
| Journal of publication | Critical Reviews in Solid State and Materials Sciences |
| Year of publication | 2014 |
| Journal volume | 39 |
| Journal issue | 1 |
| Pages of publication | 1 |
| a | 3.9817 Å |
| b | 3.9817 Å |
| c | 3.9817 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 63.126 Å3 |
| Number of distinct elements | 1 |
| Space group number | 225 |
| Hermann-Mauguin space group symbol | F m -3 m |
| Hall space group symbol | -F 4 2 3 |
| Method of determination | theoretical |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 158438 (current) | 2015-09-28 | cif/1/51/ Marking structures 1512487-1512556 as theoretical according to the original publication, which indicates that the structures are results of equilibrium calculations. |
1512556.cif |
| 89497 | 2013-10-30 | cif/1/51/ (saulius@koala.ibt.lt) Manually adding two structures from the Stefaan's group. They were flagged as duplicates but in fact are published theoretical refinements. In due time we will flag them as theoretical and deposit to TCOD, but for now we need a COD number for publication. |
1512556.cif |
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