Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen
If you are using data from this database in your research, please cite the following papers:
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen
Download data: c1db.db
Browse data (WIP)
Contents
The database includes onedimensional materials with structural, thermodynamic, electronic, magnetic, and optical properties. The materials are studied in bulk as well as as isolated onedimensional components. Density functional theory (DFT), as implemented in the GPAW electronic structure code, is used to calculate the properties. The Atomic Simulation Recipes (ASR) were used to create the workflow, which was then performed using the MyQueue task management. Below you’ll find the process script as well as a table with the numerical parameters used to calculate the various attributes.
The C1DB project has received funding from the VILLUM Center for Science of Sustainable Fuels and Chemicals and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program Grant No. 773122 (LIMA) and Grant agreement No. 951786 (NOMAD CoE)
If a parameter is not specified at a given step, its value equals that of the last step where it was specified:
Workflow step(s) 
Parameters 

Structure and energetics 
vacuum = 16 Å; \(k\)point density = 6.0/Å\(^{1}\); Fermi smearing = 0.05 eV; PW cutoff = 800 eV; xc functional = PBE, PBED3; maximum force = 0.01 eV/Å; maximum stress = 0.002 eV/Å\(^3\) 
PBE electronic properties 
\(k\)point density = \(12.0/\mathrm{Å}^{1}\) 
HSE band structure 
HSE06@PBE; \(k\)point density = 8.0/Å\(^{1}\) 
key 
description 
unit 

E_x 
Soc. total energy, xdirection 
meV/unit cell 
E_y 
Soc. total energy, ydirection 
meV/unit cell 
E_z 
Soc. total energy, zdirection 
meV/unit cell 
PBED3_1D 
uid for 1D material calculated using PBED3 

PBED3_3D 
uid for 3D material calculated using PBED3 

PBE_1D 
uid for 1D material calculated using PBE 

Source 
Source 

age 
Time since creation 

asr_id 
Material unique ID 

c_11 
Stiffness tensor, 11component 
N/m<sup>dim1</sup> 
calculator 
ASEcalculator name 

cbm 
Conduction band minimum 
eV 
cbm_hse 
Conduction band minimum (HSE06) 
eV 
charge 
Net charge in unit cell 
e 
crystal_type 
Crystal type 

dE_zx 
Magnetic anisotropy (E<sub>z</sub>  E<sub>x</sub>) 
meV/unit cell 
dE_zy 
Magnetic anisotropy (E<sub>z</sub>  E<sub>y</sub>) 
meV/unit cell 
derived_from 
derived from 

dipz 
Outofplane dipole along +z axis 
e · Å/unit cell 
dynamic_stability_phonons 
Phonon dynamic stability (low/high) 

dynamic_stability_stiffness 
Stiffness dynamic stability (low/high) 

efermi 
Fermi level 
eV 
ehull 
Energy above convex hull 
eV/atom 
emass_cb_dir1 
Conduction band effective mass, direction 1 
m<sub>e</sub> 
emass_cb_dir2 
Conduction band effective mass, direction 2 
m<sub>e</sub> 
emass_cb_dir3 
Conduction band effective mass, direction 3 
m<sub>e</sub> 
emass_vb_dir1 
Valence band effective mass, direction 1 
m<sub>e</sub> 
energy 
Total energy 
eV 
evac 
Vacuum level 
eV 
evacdiff 
Vacuum level difference 
eV 
fmax 
Maximum force 
eV/Ang 
folder 
Path to collection folder 

formula 
Chemical formula 

gap 
Band gap 
eV 
gap_dir 
Direct band gap 
eV 
gap_dir_hse 
Direct band gap (HSE06) 
eV 
gap_dir_nosoc 
Direct gap w/o soc. 
eV 
gap_hse 
Band gap (HSE06) 
eV 
gap_nosoc 
Gap w/o soc. 
eV 
has_asr_bandstructure 
asr.bandstructure is calculated 

has_asr_bandstructure_calculate 
asr.bandstructure@calculate is calculated 

has_asr_convex_hull 
asr.convex_hull is calculated 

has_asr_database_fromtree 
asr.database.fromtree is calculated 

has_asr_database_material_fingerprint 
asr.database.material_fingerprint is calculated 

has_asr_emasses 
asr.emasses is calculated 

has_asr_emasses_refine 
asr.emasses@refine is calculated 

has_asr_emasses_validate 
asr.emasses@validate is calculated 

has_asr_gs 
asr.gs is calculated 

has_asr_gs_calculate 
asr.gs@calculate is calculated 

has_asr_hse 
asr.hse is calculated 

has_asr_hse_calculate 
asr.hse@calculate is calculated 

has_asr_magnetic_anisotropy 
asr.magnetic_anisotropy is calculated 

has_asr_magstate 
asr.magstate is calculated 

has_asr_phonons 
asr.phonons is calculated 

has_asr_phonons_calculate 
asr.phonons@calculate is calculated 

has_asr_projected_bandstructure 
asr.projected_bandstructure is calculated 

has_asr_relax 
asr.relax is calculated 

has_asr_setup_magnetize 
asr.setup.magnetize is calculated 

has_asr_setup_params 
asr.setup.params is calculated 

has_asr_setup_strains 
asr.setup.strains is calculated 

has_asr_stiffness 
asr.stiffness is calculated 

has_asr_structureinfo 
asr.structureinfo is calculated 

has_inversion_symmetry 
Material has inversion symmetry 

hform 
Heat of formation 
eV/atom 
id 
Uniqe row ID 

is_magnetic 
Material is magnetic 

magmom 
Magnetic moment 
au 
magstate 
Magnetic state 

mass 
Sum of atomic masses in unit cell 
au 
minhessianeig 
Minimum eigenvalue of Hessian 
\(eV/Å²\) 
natoms 
Number of atoms 

nspins 
Number of spins in calculator 

pbc 
Periodic boundary conditions 

pointgroup 
Point group 

smax 
Maximum stress on unit cell 
eV/Ang<sup>3</sup> 
spacegroup 
Space group 

spgnum 
Space group number 

spin_axis 
Magnetic easy axis 

stoichiometry 
Stoichiometry 

thermodynamic_stability_level 
Thermodynamic stability level 

uid 
Unique identifier 

unique_id 
Random (unique) ID 

user 
Username 

vbm 
Valence band maximum 
eV 
vbm_hse 
Valence band maximum (HSE06) 
eV 
volume 
Volume of unit cell 
Ang<sup>3</sup> 
workfunction 
Work function (avg. if finite dipole) 
eV 
WIP …