Two questions about the magnetic materials in MP

Materials Project on-staff-radar
1

Hello! I want to do a high-throughput calculation of a lot of magnetic materials, and I have 2 questions about it.

1.What specific method does MP use to enumerate different magnetic orderings? Is class MagneticStructureEnumerator in pymatgen? If not, what specific class in pymatgen or what workflow in atomate2 is used?

2.How to quickly know if the magnetic ground state energy has been considered for a certain material in MP ? For example, the magnetic ordering of ‘Gd2O3’ ( mp-504886) is FM in MP website. I am curious if it means the magnetic ground state of this material is FM (enumeration of magnetic ordering has been done), or if MP only considers the FM ordering (enumeration of magnetic ordering has not been done)?

Any help would be very appreciated !

2

Hi @Zhewen_Zhu,

Details on the workflow and code can be found here. Originally, MP only considered the FM ordering. For all full set of the best available magnetic data (which may or may not be the true ground state), you can pull from the magnetism endpoint with the MPRester.materials.magnetism.search method in the API client.

– Jason