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Information card for entry 1548822
Preview
| Coordinates | 1548822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD |
| Chemical name | Manganese carbonate |
|---|---|
| Mineral name | Rhodochrosite |
| Formula | C Mn O3 |
| Calculated formula | C Mn O3 |
| Title of publication | Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U |
| Authors of publication | Zhao, Qing; Kulik, Heather J. |
| Journal of publication | Journal of Chemical Theory and Computation |
| Year of publication | 2018 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 670 - 683 |
| a | 4.773 ± 0.001 Å |
| b | 4.773 ± 0.001 Å |
| c | 15.642 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 308.61 ± 0.09 Å3 |
| Cell temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.017 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297227 (current) | 2025-01-08 | Marked entries 1548814, 1548817, 1548820, 1548822, 1548823, 1548824 and 1548825 as describing the same crystals as entries 1528653, 2101854, 1533435, 2101387, 9007712, 9015534 and 9007713 respectively. |
1548822.cif |
| 297224 | 2025-01-08 | Updated bibliographic information and added more details to the CITATION data loops in entries 1548809-1548825. |
1548822.cif |
| 282068 | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop. |
1548822.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
1548822.cif |
| 205802 | 2018-01-28 | cif/ Adding structures of 1548822 via cif-deposit CGI script. |
1548822.cif |
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Users of the data should acknowledge the original authors of the
structural data.