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Information card for entry 1512496
Preview
| Coordinates | 1512496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Br |
|---|---|
| Calculated formula | Br |
| SMILES | BrBr |
| 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 | 8.2286 Å |
| b | 4.22731 Å |
| c | 9.03323 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 314.219 Å3 |
| Number of distinct elements | 1 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Method of determination | theoretical |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512496.cif |
| 158438 | 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. |
1512496.cif |
| 89435 | 2013-10-30 | cif/ Adding structures of 1512496 via cif-deposit CGI script. |
1512496.cif |
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Users of the data should acknowledge the original authors of the
structural data.