A |
Single-ion anisotropy (out-of-plane) |
meV |
E_B |
Exciton binding energy from BSE |
eV |
E_x |
Soc. total energy, x-direction |
meV/unit cell |
E_y |
Soc. total energy, y-direction |
meV/unit cell |
E_z |
Soc. total energy, z-direction |
meV/unit cell |
J |
Nearest neighbor exchange coupling |
meV |
N_nn |
Number of nearest neighbors |
|
Topology |
Band topology |
|
a |
Cell parameter a |
Å |
age |
Time since creation |
|
alpha |
Cell parameter alpha |
deg |
alphax |
Static total polarizability (x) |
Å |
alphax_el |
Static interband polarizability (x) |
Å |
alphax_lat |
Static lattice polarizability (x) |
Å |
alphay |
Static total polarizability (y) |
Å |
alphay_el |
Static interband polarizability (y) |
Å |
alphay_lat |
Static lattice polarizability (y) |
Å |
alphaz |
Static total polarizability (z) |
Å |
alphaz_el |
Static interband polarizability (z) |
Å |
alphaz_lat |
Static lattice polarizability (z) |
Å |
asr_id |
Material unique ID |
|
b |
Cell parameter b |
Å |
beta |
Cell parameter beta |
deg |
c |
Cell parameter c |
Å |
c_00 |
Stiffness tensor, 00-component |
N/m<sup>dim-1</sup> |
c_01 |
Stiffness tensor, 01-component |
N/m<sup>dim-1</sup> |
c_02 |
Stiffness tensor, 02-component |
N/m<sup>dim-1</sup> |
c_03 |
Stiffness tensor, 03-component |
N/m<sup>dim-1</sup> |
c_04 |
Stiffness tensor, 04-component |
N/m<sup>dim-1</sup> |
c_05 |
Stiffness tensor, 05-component |
N/m<sup>dim-1</sup> |
c_10 |
Stiffness tensor, 10-component |
N/m<sup>dim-1</sup> |
c_11 |
Stiffness tensor, 11-component |
N/m<sup>dim-1</sup> |
c_12 |
Stiffness tensor, 12-component |
N/m<sup>dim-1</sup> |
c_13 |
Stiffness tensor, 13-component |
N/m<sup>dim-1</sup> |
c_14 |
Stiffness tensor, 14-component |
N/m<sup>dim-1</sup> |
c_15 |
Stiffness tensor, 15-component |
N/m<sup>dim-1</sup> |
c_20 |
Stiffness tensor, 20-component |
N/m<sup>dim-1</sup> |
c_21 |
Stiffness tensor, 21-component |
N/m<sup>dim-1</sup> |
c_22 |
Stiffness tensor, 22-component |
N/m<sup>dim-1</sup> |
c_23 |
Stiffness tensor, 23-component |
N/m<sup>dim-1</sup> |
c_24 |
Stiffness tensor, 24-component |
N/m<sup>dim-1</sup> |
c_25 |
Stiffness tensor, 25-component |
N/m<sup>dim-1</sup> |
c_30 |
Stiffness tensor, 30-component |
N/m<sup>dim-1</sup> |
c_31 |
Stiffness tensor, 31-component |
N/m<sup>dim-1</sup> |
c_32 |
Stiffness tensor, 32-component |
N/m<sup>dim-1</sup> |
c_33 |
Stiffness tensor, 33-component |
N/m<sup>dim-1</sup> |
c_34 |
Stiffness tensor, 34-component |
N/m<sup>dim-1</sup> |
c_35 |
Stiffness tensor, 35-component |
N/m<sup>dim-1</sup> |
c_40 |
Stiffness tensor, 40-component |
N/m<sup>dim-1</sup> |
c_41 |
Stiffness tensor, 41-component |
N/m<sup>dim-1</sup> |
c_42 |
Stiffness tensor, 42-component |
N/m<sup>dim-1</sup> |
c_43 |
Stiffness tensor, 43-component |
N/m<sup>dim-1</sup> |
c_44 |
Stiffness tensor, 44-component |
N/m<sup>dim-1</sup> |
c_45 |
Stiffness tensor, 45-component |
N/m<sup>dim-1</sup> |
c_50 |
Stiffness tensor, 50-component |
N/m<sup>dim-1</sup> |
c_51 |
Stiffness tensor, 51-component |
N/m<sup>dim-1</sup> |
c_52 |
Stiffness tensor, 52-component |
N/m<sup>dim-1</sup> |
c_53 |
Stiffness tensor, 53-component |
N/m<sup>dim-1</sup> |
c_54 |
Stiffness tensor, 54-component |
N/m<sup>dim-1</sup> |
c_55 |
Stiffness tensor, 55-component |
N/m<sup>dim-1</sup> |
calculator |
ASE-calculator name |
|
cbm |
Conduction band minimum |
eV |
cbm_gw |
Conduction band minimum (G₀W₀) |
eV |
cbm_gw_nosoc |
Conduction band minimum w/o soc. (G₀W₀) |
eV |
cbm_hse |
Conduction band minimum (HSE06) |
eV |
cbm_hse_nosoc |
Conduction band minimum w/o soc. (HSE06) |
eV |
cell_area |
Area of unit-cell [\(Ų\)] |
|
charge |
Net charge in unit cell |
|e| |
charge_state |
Charge state |
|
class |
Material class |
|
cod_id |
COD id of parent bulk structure |
|
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] |
defect_name |
Defect name {type}_{position} |
|
defect_pointgroup |
Defect point group |
|
dim_nclusters_0D |
Number of 0D clusters. |
|
dim_nclusters_1D |
Number of 1D clusters. |
|
dim_nclusters_2D |
Number of 2D clusters. |
|
dim_nclusters_3D |
Number of 3D clusters. |
|
dim_primary |
Dim. with max. scoring parameter |
|
dim_primary_score |
Dimensionality scoring parameter of primary dimensionality. |
|
dim_score_0123D |
Dimensionality score of dimtype=0123D |
|
dim_score_012D |
Dimensionality score of dimtype=012D |
|
dim_score_013D |
Dimensionality score of dimtype=013D |
|
dim_score_01D |
Dimensionality score of dimtype=01D |
|
dim_score_023D |
Dimensionality score of dimtype=023D |
|
dim_score_02D |
Dimensionality score of dimtype=02D |
|
dim_score_03D |
Dimensionality score of dimtype=03D |
|
dim_score_0D |
Dimensionality score of dimtype=0D |
|
dim_score_123D |
Dimensionality score of dimtype=123D |
|
dim_score_12D |
Dimensionality score of dimtype=12D |
|
dim_score_13D |
Dimensionality score of dimtype=13D |
|
dim_score_1D |
Dimensionality score of dimtype=1D |
|
dim_score_23D |
Dimensionality score of dimtype=23D |
|
dim_score_2D |
Dimensionality score of dimtype=2D |
|
dim_score_3D |
Dimensionality score of dimtype=3D |
|
dim_threshold_0D |
0D dimensionality threshold. |
|
dim_threshold_1D |
1D dimensionality threshold. |
|
dim_threshold_2D |
2D dimensionality threshold. |
|
dim_threshold_3D |
3D dimensionality threshold. |
|
dipz |
Out-of-plane dipole along +z axis |
e · Å/unit cell |
doi |
Monolayer reported DOI |
|
dos_at_ef_nosoc |
Density of states at the Fermi level w/o soc. |
states/(eV · unit cell) |
dos_at_ef_soc |
Density of states at the Fermi level |
states/(eV · unit cell) |
dynamic_stability_phonons |
Phonon dynamic stability (low/high) |
|
dynamic_stability_stiffness |
Stiffness dynamic stability (low/high) |
|
e_11 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_12 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_13 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_14 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_15 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_16 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_21 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_22 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_23 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_24 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_25 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_26 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_31 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_32 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_33 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_34 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_35 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_36 |
Piezoelectric tensor |
Å<sup>-1</sup> |
edft |
DFT total enrgy |
eV |
efermi |
Fermi level |
eV |
efermi_gw_nosoc |
Fermi level w/o soc. (G₀W₀) |
eV |
efermi_gw_soc |
Fermi level (G₀W₀) |
eV |
efermi_hse_nosoc |
Fermi level w/o soc. (HSE06) |
eV |
efermi_hse_soc |
Fermi level (HSE06) [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> |
emass_vb_dir2 |
Valence band effective mass, direction 2 |
m<sub>e</sub> |
emass_vb_dir3 |
Valence band effective mass, direction 3 |
m<sub>e</sub> |
energy |
Total energy |
eV |
etot |
Total energy |
eV |
evac |
Vacuum level |
eV |
evacdiff |
Vacuum level difference |
eV |
first_class_material |
A first class material marks a physical material. |
bool |
fmax |
Maximum force |
eV/Å |
folder |
Path to collection folder |
|
forces |
Forces on atoms |
eV/Å |
formula |
Chemical formula |
|
gamma |
Cell parameter gamma |
deg |
gap |
Band gap |
eV |
gap_dir |
Direct band gap |
eV |
gap_dir_gw |
Direct band gap (G₀W₀) |
eV |
gap_dir_gw_nosoc |
Direct gap w/o soc. (G₀W₀) |
eV |
gap_dir_hse |
Direct band gap (HSE06) |
eV |
gap_dir_hse_nosoc |
Direct gap w/o soc. (HSE06) [eV] |
|
gap_dir_nosoc |
Direct gap w/o soc. |
eV] |
gap_gw |
Band gap (G₀W₀) |
eV |
gap_gw_nosoc |
Gap w/o soc. (G₀W₀) |
eV |
gap_hse |
Band gap (HSE06) |
eV |
gap_hse_nosoc |
Band gap w/o soc. (HSE06) [eV] |
|
gap_nosoc |
Gap w/o soc. |
eV] |
has_inversion_symmetry |
Material has inversion symmetry |
|
hform |
Heat of formation |
eV/atom |
host_name |
Host formula |
|
icsd_id |
ICSD id of parent bulk structure |
|
id |
Uniqe row ID |
|
is_magnetic |
Material is magnetic |
|
kcbm |
k-point of HSE06 conduction band minimum |
|
kcbm_nosoc |
k-point of HSE06 conduction band minimum w/o soc |
|
kvbm |
k-point of HSE06 valence band maximum |
|
kvbm_nosoc |
k-point of HSE06 valence band maximum w/o soc |
|
lam |
Anisotropic exchange (out-of-plane) |
meV |
layergroup |
Layer group |
|
lgnum |
Layer group number |
|
magmom |
Magnetic moment |
μ_B |
magstate |
Magnetic state |
|
mass |
Sum of atomic masses in unit cell |
au |
minhessianeig |
Minimum eigenvalue of Hessian |
eV/Ų |
natoms |
Number of atoms |
|
nspins |
Number of spins in calculator |
|
origin |
Label specifying generation procedure or origin of material |
|
pbc |
Periodic boundary conditions |
|
pdos_nosoc |
Projected density of states w/o soc. |
|
pdos_soc |
Projected density of states |
|
phi |
Easy axis, polar coordinates, phi |
radians |
phi0_km |
Berry phase spectrum localized in k0 |
|
phi0_pi_km |
Berry phase spectrum at k2=pi localized in k0 |
|
phi1_km |
Berry phase spectrum localized in k1 |
|
phi2_km |
Berry phase spectrum localized in k2 |
|
plasmafreq_vv |
Plasma frequency tensor |
Hartree |
plasmafrequency_x |
2D plasma frequency (x) |
eV/Å<sup>0.5</sup> |
plasmafrequency_y |
2D plasma frequency (y) |
eV/Å<sup>0.5</sup> |
pointgroup |
Point group |
|
s0_km |
Spin of berry phases localized in k0 |
|
s0_pi_km |
Spin of berry at phases at k2=pi localized in k0 |
|
s1_km |
Spin of berry phases localized in k1 |
|
s2_km |
Spin of berry phases localized in k3 |
|
sct |
Spin coherence time T2 |
ms |
smax |
Maximum stress on unit cell |
eV/ų |
spacegroup |
Space group (AA stacking) |
|
speed_of_sound_x |
Speed of sound (x) |
m/s |
speed_of_sound_y |
Speed of sound (y) |
m/s |
spgnum |
Space group number (AA stacking) |
|
spin |
Maximum value of S_z at magnetic sites |
|
spin_axis |
Magnetic easy axis |
|
spos |
Array: Scaled positions |
|
stiffness_tensor |
Stiffness tensor |
N/m<sup>dim-1</sup> |
stoichiometry |
Stoichiometry |
|
stresses |
Stress on unit cell |
eV/Å<sup>dim-1</sup> |
symbols |
Array: Chemical symbols |
|
thermodynamic_stability_level |
Thermodynamic stability level |
|
theta |
Easy axis, polar coordinates, theta |
radians |
uid |
Unique identifier |
|
unique_id |
Random (unique) ID |
|
user |
Username |
|
vbm |
Valence band maximum |
eV |
vbm_gw |
Valence band maximum (G₀W₀) |
eV |
vbm_gw_nosoc |
Valence band maximum w/o soc. (G₀W₀) |
eV |
vbm_hse |
Valence band maximum (HSE06) |
eV |
vbm_hse_nosoc |
Valence band maximum w/o soc. (HSE06) |
eV |
volume |
Volume of unit cell |
ų |
workfunction |
Work function (avg. if finite dipole) |
eV |