Index

A

A (asr.c2db.exchange.Result property) a (asr.c2db.relax.Result property) add() (asr.RevisionHistory method) add_project() (asr.database.App method) add_projects() (asr.database.App method) alpha (asr.c2db.relax.Result property) alpha0x_w (asr.c2db.polarizability.Result property) alpha0y_w (asr.c2db.polarizability.Result property) alpha0z_w (asr.c2db.polarizability.Result property) alpha_wvv (asr.c2db.infraredpolarizability.Result property) alphax (asr.c2db.infraredpolarizability.Result property) alphax_el (asr.c2db.polarizability.Result property) alphax_lat (asr.c2db.infraredpolarizability.Result property)

alphax_w (asr.c2db.polarizability.Result property) alphay (asr.c2db.infraredpolarizability.Result property) alphay_el (asr.c2db.polarizability.Result property) alphay_lat (asr.c2db.infraredpolarizability.Result property) alphay_w (asr.c2db.polarizability.Result property) alphaz (asr.c2db.infraredpolarizability.Result property) alphaz_el (asr.c2db.polarizability.Result property) alphaz_lat (asr.c2db.infraredpolarizability.Result property) alphaz_w (asr.c2db.polarizability.Result property) amplitudes_vvwl (asr.c2db.raman.Result property) App (class in asr.database) argument() (in module asr) atoms (asr.c2db.relax.Result property)

B

b (asr.c2db.relax.Result property) bader_charges (asr.c2db.bader.Result property) bandstructure (asr.c2db.gw.Result property) (asr.c2db.hse.Result property) BandstructureCalculationResult (class in asr.c2db.bandstructure)

beta (asr.c2db.relax.Result property) bs_nosoc (asr.c2db.bandstructure.Result property) bs_soc (asr.c2db.bandstructure.Result property) bse_alphax_w (asr.c2db.bse.Result property) bse_alphay_w (asr.c2db.bse.Result property) bse_alphaz_w (asr.c2db.bse.Result property)

C

c (asr.c2db.relax.Result property) c_11 (asr.c2db.stiffness.Result property) c_12 (asr.c2db.stiffness.Result property) c_13 (asr.c2db.stiffness.Result property) c_14 (asr.c2db.stiffness.Result property) c_15 (asr.c2db.stiffness.Result property) c_16 (asr.c2db.stiffness.Result property) c_21 (asr.c2db.stiffness.Result property) c_22 (asr.c2db.stiffness.Result property) c_23 (asr.c2db.stiffness.Result property) c_24 (asr.c2db.stiffness.Result property) c_25 (asr.c2db.stiffness.Result property) c_26 (asr.c2db.stiffness.Result property) c_31 (asr.c2db.stiffness.Result property) c_32 (asr.c2db.stiffness.Result property) c_33 (asr.c2db.stiffness.Result property) c_34 (asr.c2db.stiffness.Result property) c_35 (asr.c2db.stiffness.Result property) c_36 (asr.c2db.stiffness.Result property) c_41 (asr.c2db.stiffness.Result property) c_42 (asr.c2db.stiffness.Result property) c_43 (asr.c2db.stiffness.Result property) c_44 (asr.c2db.stiffness.Result property) c_45 (asr.c2db.stiffness.Result property) c_46 (asr.c2db.stiffness.Result property) c_51 (asr.c2db.stiffness.Result property) c_52 (asr.c2db.stiffness.Result property) c_53 (asr.c2db.stiffness.Result property) c_54 (asr.c2db.stiffness.Result property) c_55 (asr.c2db.stiffness.Result property) c_56 (asr.c2db.stiffness.Result property)

c_61 (asr.c2db.stiffness.Result property) c_62 (asr.c2db.stiffness.Result property) c_63 (asr.c2db.stiffness.Result property) c_64 (asr.c2db.stiffness.Result property) c_65 (asr.c2db.stiffness.Result property) c_66 (asr.c2db.stiffness.Result property) calculate() (in module asr.c2db.bandstructure) (in module asr.c2db.berry) (in module asr.c2db.bse) (in module asr.c2db.gs) (in module asr.c2db.hse) (in module asr.c2db.pdos) (in module asr.c2db.phonons) (in module asr.c2db.phonopy) CalculateResult (class in asr.c2db.berry) calculation (asr.c2db.bandstructure.BandstructureCalculationResult property) (asr.c2db.gs.GroundStateCalculationResult property) (asr.c2db.hse.HSECalculationResult property) cbm (asr.c2db.gs.Result property) cbm_dir (asr.c2db.gs.Result property) cbm_gw (asr.c2db.gw.Result property) cbm_gw_nosoc (asr.c2db.gw.Result property) cbm_hse (asr.c2db.hse.Result property) cbm_hse_nosoc (asr.c2db.hse.Result property) cell_area (asr.structureinfo.Result property) chi (asr.c2db.shg.Result property) codes (asr.RunSpecification attribute) coefs (asr.c2db.convex_hull.Result property) contours (asr.c2db.fermisurface.Result property) created (asr.Metadata attribute) crystal_type (asr.structureinfo.Result property)

D

DatabaseProject (class in asr.database) dE_zx (asr.c2db.magnetic_anisotropy.Result property) dE_zy (asr.c2db.magnetic_anisotropy.Result property) dependencies (asr.Record attribute) Dependencies (class in asr) dipz (asr.c2db.gs.Result property) directory (asr.Metadata attribute)

dos_at_ef_nosoc (asr.c2db.pdos.Result property) dos_at_ef_soc (asr.c2db.pdos.Result property) dosspin0_e (asr.c2db.dos.Result property) dosspin1_e (asr.c2db.dos.Result property) dynamic_stability_level (asr.c2db.phonopy.Result property) dynamic_stability_phonons (asr.c2db.phonons.Result property) dynamic_stability_stiffness (asr.c2db.stiffness.Result property)

E

E_B (asr.c2db.bse.Result property) E_x (asr.c2db.magnetic_anisotropy.Result property) E_y (asr.c2db.magnetic_anisotropy.Result property) E_z (asr.c2db.magnetic_anisotropy.Result property) edft (asr.c2db.relax.Result property) efermi (asr.c2db.gs.Result property) efermi_gw_nosoc (asr.c2db.gw.Result property) efermi_gw_soc (asr.c2db.gw.Result property) efermi_hse_nosoc (asr.c2db.hse.Result property) efermi_hse_soc (asr.c2db.hse.Result property)

ehull (asr.c2db.convex_hull.Result property) eigenvalues (asr.c2db.stiffness.Result property) eigs_kl (asr.c2db.phonopy.Result property) empirical_mean_z() (in module asr.c2db.gw) energies_e (asr.c2db.dos.Result property) eps_clamped_vvv (asr.c2db.piezoelectrictensor.Result property) eps_vvv (asr.c2db.piezoelectrictensor.Result property) etot (asr.c2db.gs.Result property) (asr.c2db.relax.Result property) evac (asr.c2db.gs.Result property) evacdiff (asr.c2db.gs.Result property)

F

forces (asr.c2db.gs.Result property) (asr.c2db.relax.Result property) formula (asr.structureinfo.Result property) freqs (asr.c2db.shg.Result property) (asr.c2db.shift.Result property)

freqs_l (asr.c2db.raman.Result property) frequencies (asr.c2db.polarizability.Result property) from_database() (asr.database.DatabaseProject class method) from_pyfile() (asr.database.DatabaseProject class method)

G

gamma (asr.c2db.relax.Result property) gap (asr.c2db.gs.Result property) gap_dir (asr.c2db.gs.Result property) gap_dir_gw (asr.c2db.gw.Result property) gap_dir_gw_nosoc (asr.c2db.gw.Result property) gap_dir_hse (asr.c2db.hse.Result property) gap_dir_hse_nosoc (asr.c2db.hse.Result property) gap_dir_nosoc (asr.c2db.gs.Result property)

gap_gw (asr.c2db.gw.Result property) gap_gw_nosoc (asr.c2db.gw.Result property) gap_hse (asr.c2db.hse.Result property) gap_hse_nosoc (asr.c2db.hse.Result property) gap_nosoc (asr.c2db.gs.Result property) gaps_nosoc (asr.c2db.gs.Result property) GroundStateCalculationResult (class in asr.c2db.gs) gs() (in module asr.c2db.gw) gw() (in module asr.c2db.gw)

H

has_inversion_symmetry (asr.structureinfo.Result property) hform (asr.c2db.convex_hull.Result property) history (asr.Record attribute) (asr.RevisionHistory attribute)

hse_eigenvalues (asr.c2db.hse.HSECalculationResult property) hse_eigenvalues_soc (asr.c2db.hse.HSECalculationResult property) HSECalculationResult (class in asr.c2db.hse)

I

images (asr.c2db.relax.Result property) indices (asr.c2db.convex_hull.Result property) instruction() (in module asr)

intermediates (asr.c2db.chc.Result property) interp_freqs_kl (asr.c2db.phonons.Result property) irr_l (asr.c2db.phonopy.Result property) is_magnetic (asr.c2db.magstate.Result property)

J

J (asr.c2db.exchange.Result property)

K

k_cbm_c (asr.c2db.gs.Result property) k_cbm_dir_c (asr.c2db.gs.Result property) k_vbm_c (asr.c2db.gs.Result property) k_vbm_dir_c (asr.c2db.gs.Result property) kcbm (asr.c2db.gw.Result property) (asr.c2db.hse.Result property)

kcbm_nosoc (asr.c2db.gw.Result property) (asr.c2db.hse.Result property) kvbm (asr.c2db.gw.Result property) (asr.c2db.hse.Result property) kvbm_nosoc (asr.c2db.gw.Result property) (asr.c2db.hse.Result property)

L

lam (asr.c2db.exchange.Result property)

latest_revision (asr.RevisionHistory property)

M

magmom (asr.c2db.magstate.Result property) magmoms (asr.c2db.magstate.Result property) (asr.c2db.relax.Result property) magstate (asr.c2db.magstate.Result property) main() (in module asr.c2db.bader) (in module asr.c2db.bandstructure) (in module asr.c2db.berry) (in module asr.c2db.borncharges) (in module asr.c2db.bse) (in module asr.c2db.chc) (in module asr.c2db.convex_hull) (in module asr.c2db.deformationpotentials) (in module asr.c2db.dimensionality) (in module asr.c2db.dos) (in module asr.c2db.emasses) (in module asr.c2db.exchange) (in module asr.c2db.fere) (in module asr.c2db.fermisurface) (in module asr.c2db.formalpolarization) (in module asr.c2db.gs) (in module asr.c2db.gw) (in module asr.c2db.hse) (in module asr.c2db.infraredpolarizability) (in module asr.c2db.magnetic_anisotropy) (in module asr.c2db.magstate) (in module asr.c2db.pdos) (in module asr.c2db.phonons) (in module asr.c2db.phonopy) (in module asr.c2db.piezoelectrictensor) (in module asr.c2db.plasmafrequency) (in module asr.c2db.polarizability) (in module asr.c2db.projected_bandstructure) (in module asr.c2db.push) (in module asr.c2db.raman) (in module asr.c2db.relax) (in module asr.c2db.shg) (in module asr.c2db.shift) (in module asr.c2db.stiffness) (in module asr.database.duplicates) (in module asr.database.material_fingerprint) (in module asr.database.rmsd) (in module asr.setup.decorate) (in module asr.setup.defects) (in module asr.setup.displacements) (in module asr.setup.magnetize) (in module asr.setup.reduce) (in module asr.setup.strains) (in module asr.setup.symmetrize) (in module asr.structureinfo)

material_info (asr.c2db.chc.Result property) metadata (asr.Record attribute) Metadata (class in asr) minhessianeig (asr.c2db.phonons.Result property) (asr.c2db.phonopy.Result property) modes_kl (asr.c2db.phonons.Result property) modified (asr.Metadata attribute) mu_measure (asr.c2db.chc.Result property) mutation() (in module asr)

N

N_nn (asr.c2db.exchange.Result property) name (asr.RunSpecification attribute)

natoms (asr.c2db.dos.Result property) nspins (asr.c2db.magstate.Result property)

O

omega_kl (asr.c2db.phonons.Result property) (asr.c2db.phonopy.Result property)

omega_w (asr.c2db.infraredpolarizability.Result property) option() (in module asr)

P

parameters (asr.RunSpecification attribute) path (asr.c2db.phonons.Result property) (asr.c2db.phonopy.Result property) pdos_nosoc (asr.c2db.pdos.Result property) pdos_soc (asr.c2db.pdos.Result property) phi (asr.c2db.magnetic_anisotropy.Result property) phi0_km (asr.c2db.berry.CalculateResult property) phi0_pi_km (asr.c2db.berry.CalculateResult property)

phi1_km (asr.c2db.berry.CalculateResult property) phi2_km (asr.c2db.berry.CalculateResult property) phi_anv (asr.c2db.phonopy.Result property) plasmafreq_vv (asr.c2db.plasmafrequency.Result property) (asr.c2db.polarizability.Result property) plasmafrequency_x (asr.c2db.plasmafrequency.Result property) plasmafrequency_y (asr.c2db.plasmafrequency.Result property) pointgroup (asr.structureinfo.Result property)

Q

q_qc (asr.c2db.phonons.Result property) (asr.c2db.phonopy.Result property)

R

reactant (asr.c2db.chc.Result property) Record (class in asr) references (asr.c2db.convex_hull.Result property) refine() (in module asr.c2db.emasses) resources (asr.Record attribute) Resources (class in asr) result (asr.Record attribute) Result (class in asr.c2db.bader) (class in asr.c2db.bandstructure) (class in asr.c2db.berry) (class in asr.c2db.borncharges) (class in asr.c2db.bse) (class in asr.c2db.chc) (class in asr.c2db.convex_hull) (class in asr.c2db.deformationpotentials) (class in asr.c2db.dos) (class in asr.c2db.exchange) (class in asr.c2db.fermisurface) (class in asr.c2db.gs) (class in asr.c2db.gw) (class in asr.c2db.hse) (class in asr.c2db.infraredpolarizability) (class in asr.c2db.magnetic_anisotropy) (class in asr.c2db.magstate) (class in asr.c2db.pdos) (class in asr.c2db.phonons) (class in asr.c2db.phonopy) (class in asr.c2db.piezoelectrictensor) (class in asr.c2db.plasmafrequency) (class in asr.c2db.polarizability) (class in asr.c2db.projected_bandstructure) (class in asr.c2db.raman) (class in asr.c2db.relax) (class in asr.c2db.shg) (class in asr.c2db.shift) (class in asr.c2db.stiffness) (class in asr.structureinfo)

RevisionHistory (class in asr) run() (asr.database.App method) run_app() (in module asr.database) run_specification (asr.Record attribute) RunSpecification (class in asr)

S

s0_km (asr.c2db.berry.CalculateResult property) s0_pi_km (asr.c2db.berry.CalculateResult property) s1_km (asr.c2db.berry.CalculateResult property) s2_km (asr.c2db.berry.CalculateResult property) sigma (asr.c2db.shift.Result property) skn1 (asr.c2db.gs.Result property) skn1_dir (asr.c2db.gs.Result property) skn2 (asr.c2db.gs.Result property) skn2_dir (asr.c2db.gs.Result property) spacegroup (asr.structureinfo.Result property) speed_of_sound_x (asr.c2db.stiffness.Result property) speed_of_sound_y (asr.c2db.stiffness.Result property) spglib_dataset (asr.structureinfo.Result property)

spgnum (asr.structureinfo.Result property) spin (asr.c2db.exchange.Result property) spin_axis (asr.c2db.magnetic_anisotropy.Result property) spos (asr.c2db.relax.Result property) stiffness_tensor (asr.c2db.stiffness.Result property) stoichiometry (asr.structureinfo.Result property) stress (asr.c2db.relax.Result property) stresses (asr.c2db.gs.Result property) sym_a (asr.c2db.bader.Result property) (asr.c2db.borncharges.Result property) symbols (asr.c2db.projected_bandstructure.Result property) (asr.c2db.relax.Result property) symm (asr.c2db.shg.Result property) (asr.c2db.shift.Result property)

T

tags (asr.Record attribute) thermodynamic_stability_level (asr.c2db.convex_hull.Result property)

theta (asr.c2db.magnetic_anisotropy.Result property) Topology (asr.c2db.berry.Result property)

U

u_klav (asr.c2db.phonopy.Result property)

uid (asr.RunSpecification attribute)

V

vacuumlevels (asr.c2db.gs.Result property) validate() (in module asr.c2db.emasses) ValidateResult (class in asr.c2db.emasses) vbm (asr.c2db.gs.Result property) vbm_dir (asr.c2db.gs.Result property)

vbm_gw (asr.c2db.gw.Result property) vbm_gw_nosoc (asr.c2db.gw.Result property) vbm_hse (asr.c2db.hse.Result property) vbm_hse_nosoc (asr.c2db.hse.Result property) version (asr.RunSpecification attribute) volume (asr.c2db.dos.Result property)

W

wavelength_w (asr.c2db.raman.Result property)

weight_skni (asr.c2db.projected_bandstructure.Result property) workfunction (asr.c2db.gs.Result property)

Y

yl_i (asr.c2db.projected_bandstructure.Result property)

Z

Z_avv (asr.c2db.borncharges.Result property)