Theoretical Crystallography Open Database

Information card for entry 10000018

10000017 << 10000018 >> 10000019

Preview

Coordinates	10000018.cif

Structure parameters

Formula	O3 Sr Ti
Calculated formula	O3 Sr Ti
Title of publication	Tutorial material of "Tutorial on high-throughput computations: General methods and applications using AiiDA, June-July, 2016"
Authors of publication	Nicolas Mounet; Andrea Cepellotti; Andrius Merkys; Rickard Armiento; Giovanni Pizzi
Journal of publication	Personal communication to TCOD
Year of publication	2017
a	3.8933676252 Å
b	3.8933676252 Å
c	3.8933676252 Å
α	90°
β	90°
γ	90°
Cell volume	59.02 Å³
Number of distinct elements	3
Hermann-Mauguin symmetry space group	P m -3 m
Hall symmetry space group	-P 4 2 3
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
1748 (current)	2017-04-13	cif/10/00/00/ Adding missing author names to the CIFs from "Tutorial on high-throughput computations: General methods and applications using AiiDA, June-July, 2016".	10000018.cif
1709	2017-04-12	cif/ Updating files of 10000018 Original log message: Adding pseudopotential files as they were given in computation tree.	10000018.cif
1689	2017-04-12	cif/ Updating files of 10000018 Original log message: Adding pseudopotential files as they were given in computation tree.	10000018.cif
1666	2016-11-21	cif/10/00/ Correcting/adding proper Subversion headers for TCOD entries in range 1*.	10000018.cif
1665	2016-11-21	cif/10/00/ Adding Rickard Armiento to the author list of TCOD entries 10000008-10000178.	10000018.cif
1658	2016-11-16	cif/10/00/00/ Updating author lists of entries from AiiDA tutorial.	10000018.cif
1614	2016-11-14	cif/ Adding structures of 10000018 via cif-deposit CGI script.	10000018.cif