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Information card for entry 10000001
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| Coordinates | 10000001.cif |
|---|---|
| External links | COD |
| Formula | Ba O3 Ti |
|---|---|
| Calculated formula | Ba O3 Ti |
| Title of publication | Molecular dynamics simulation of COD entry 1507756 using Quantum ESPRESSO |
| Authors of publication | Andrius Merkys |
| Journal of publication | Personal communication to TCOD |
| Year of publication | 2015 |
| a | 3.9999 Å |
| b | 3.9999 Å |
| c | 4.017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 64.269 Å3 |
| Number of distinct elements | 3 |
| Hermann-Mauguin symmetry space group | P 4 m m |
| Hall symmetry space group | P 4 -2 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 1666 (current) | 2016-11-21 | cif/10/00/ Correcting/adding proper Subversion headers for TCOD entries in range 1*. |
10000001.cif |
| 1585 | 2016-11-02 | cif/10/00/00/ Choosing more accurate title for 10000001 entry. |
10000001.cif |
| 278 | 2015-06-16 | cif/ Updating files of 10000001 Original log message: Adding _tcod_initial_coordinate_* tags. |
10000001.cif |
| 277 | 2015-06-16 | cif/ Updating files of 10000001 Original log message: Renaming tags: _[local]_cod_data_source_{file,block} -> _cod_data_source_{file,block} |
10000001.cif |
| 275 | 2015-06-16 | cif/ Replacing tag _cod_database_code -> _tcod_database_code. |
10000001.cif |
| 267 | 2015-05-12 | cif/ Updating files of 10000001 Original log message: Adding symmetry operators. |
10000001.cif |
| 266 | 2015-05-12 | tcod/cif/ Fixing _journal_name_full: 'Personal communication to COD' -> 'Personal communication to TCOD'. |
10000001.cif |
| 264 | 2015-05-06 | cif/ Updating files of 10000001 Original log message: Fixing spacegroup descriptions, adding description of Brillouin zone. |
10000001.cif |
| 263 | 2015-05-04 | cif/ Updating files of 10000001 Original log message: Redepositing: file, used in previous version of this entry, was accidentally truncated by using limited-size clipboard, resubmitting the whole file. |
10000001.cif |
| 262 | 2015-05-04 | cif/ Updating files of 10000001 Original log message: Redepositing: 1. Giving up the symmetry reduction, which produced incorrectly reduced cell. 2. Compressing contents of large files with gzip+base64 encoding. |
10000001.cif |
| 261 | 2015-05-04 | cif/ Adding structures of 10000001 via cif-deposit CGI script. |
10000001.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.