Table 1 Summary of the database.

From: Non-collinear magnetic atomic cluster expansion for iron

Property

Number of structures

Volume range (%V0)

M range (μB)

Number of atoms per cell

Free atom

15

–

0.0-4.0

1

E-V curves

10,030

± 30

0.0-3.2

2,4

Elastic constants

13,919

± 5

1.5-2.8

2

Phonons

2847

± 5

1.5-2.8

4–12

Supercells

13,762

± 5

–

16,32,54

Transformation paths

16,805

± 20

0.0-3.2

2,4

Spin rotations

5559

± 30

0.0-3.2

2

Defects

12,233

± 20

–

3–129

  1. A list of categories associated with a given target property. To each category, we provide the total number of structures, the volume range in percentage of the equilibrium volume V0 of the corresponding phase, the range of sampled magnetic moments, and the number of atoms in the simulation cell. In the case of both constrained and unconstrained supercell calculations, only the direction of the magnetic moments was fixed while their magnitude was self-consistently converged to the equilibrium value. Defects were calculated without any constraints regarding the atomic magnetic moments.
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