mammos_dft quickstart

mammos_dft provides access to entities that can be computed with DFT.

• The db (database) submodule contains pre-computed materials.

import mammos_dft

Querying the database – mammos_dft.db

Use the following function to get a list of all available materials:

mammos_dft.db.find_materials()

	chemical_formula	space_group_name	space_group_number	cell_length_a	cell_length_b	cell_length_c	cell_angle_alpha	cell_angle_beta	cell_angle_gamma	cell_volume	ICSD_label	OQMD_label	label	SpontaneousMagnetization	UniaxialAnisotropyConstant
0	Co2Fe2H4	P6_3/mmc	194	2.645345 Angstrom	2.645314 Angstrom	8.539476 Angstrom	90.0 deg	90.0 deg	120.0 deg	51.751119 Angstrom3			0001	1190240.2412648 A / m	2810000.0 J / m3
1	FeCoSi	Pnma	62	4.942 Angstrom	3.776 Angstrom	7.172 Angstrom	90.0 deg	90.0 deg	90.0 deg	133.84 Angstrom3	165250	icsd-165250	0002	684366.2549226 A / m	440000.0 J / m3
2	Nd2Fe14B	P42/mnm	136	8.78 Angstrom	8.78 Angstrom	12.12 Angstrom	90.0 deg	90.0 deg	90.0 deg	933.42 Angstrom3			0003	1280000.0 A / m	4300000.0 J / m3

Use the following function to get an object that contains spontaneous magnetization Ms_0 and uniaxial anisotropy constant K1_0 at T=0K:

results_dft = mammos_dft.db.get_micromagnetic_properties("Co2Fe2H4")
results_dft

MicromagneticProperties(Ms_0=SpontaneousMagnetization(value=1190240.2412648, unit=A / m), K1_0=UniaxialAnisotropyConstant(value=2810000.0, unit=J / m3))

results_dft.Ms_0

SpontaneousMagnetization(value=1190240.2412648, unit=A / m)

results_dft.K1_0

UniaxialAnisotropyConstant(value=2810000.0, unit=J / m3)