This is a public repository to explain the work in Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery, Zhu, et al, 2022
All_mp_2022.db: all identified structure pairs in by Zhu, et alSmidt_2020.db: all identified structure pairs in by Smidt, et al
Both files are constructed based on the ASE.database format
One can access the data by referring to the above documentation. Command mode is also possible as follows
$ ase db dataset/All_mp_2022.db
id|age|user|formula |natoms|pbc| volume|charge| mass
1|17M|qzhu|Pb2S2 | 4|TTT|113.951| 0.000| 478.520
2|17M|qzhu|Pb2S2 | 4|TTT|110.514| 0.000| 478.520
3|17M|qzhu|Nd2Pd2As2| 6|TTT|130.635| 0.000| 651.167
4|17M|qzhu|Nd2Pd2As2| 6|TTT|130.898| 0.000| 651.167
5|17M|qzhu|Ca2Hg2Sn2| 6|TTT|162.916| 0.000| 718.760
6|17M|qzhu|Ca2Hg2Sn2| 6|TTT|165.999| 0.000| 718.760
7|17M|qzhu|Pd2Pr2Sb2| 6|TTT|148.763| 0.000| 738.175
8|17M|qzhu|Pd2Pr2Sb2| 6|TTT|150.570| 0.000| 738.175
9|17M|qzhu|Cu2Ga2U2 | 6|TTT|105.859| 0.000| 742.596
10|17M|qzhu|Cu2Ga2U2 | 6|TTT|105.555| 0.000| 742.596
11|17M|qzhu|Ca2Pb2Zn2| 6|TTT|154.206| 0.000| 625.316
12|17M|qzhu|Ca2Pb2Zn2| 6|TTT|157.389| 0.000| 625.316
13|17M|qzhu|Au2Ce2Sn2| 6|TTT|152.525| 0.000| 911.585
14|17M|qzhu|Au2Ce2Sn2| 6|TTT|152.029| 0.000| 911.585
15|17M|qzhu|Ba2V12O22| 36|TTT|414.155| 0.000|1237.930
16|17M|qzhu|Ba2V12O22| 36|TTT|414.309| 0.000|1237.930
17|17M|qzhu|Pd2Tb2Sb2| 6|TTT|136.580| 0.000| 774.211
18|17M|qzhu|Pd2Tb2Sb2| 6|TTT|138.986| 0.000| 774.211
19|17M|qzhu|Pd2Sm2Sb2| 6|TTT|142.093| 0.000| 757.080
20|17M|qzhu|Pd2Sm2Sb2| 6|TTT|143.647| 0.000| 757.080
Rows: 4558 (showing first 20)
Keys: dE, gap, max_disp, mpr_id, name, path, space_group, status, time_cost, type
- Demo.ipynb: a tutorial to explain the concepts of symmetry relation and the relevant tools in PyXtal for the automated analysis of symmetry relation.
To run the tutorial, it is required to to install PyXtal via pip install pyxtal.
The related scripts to plot the figures in Zhu, et al.
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