├── .gitignore ├── LICENSE ├── README.md ├── dev_scripts ├── Initialize folders.ipynb ├── material_mp-19.yaml ├── material_mp-20351.yaml ├── mongo2yaml.ipynb ├── task_mp-1117333.yaml ├── task_mp-1140456.yaml ├── task_mp-656655.yaml ├── task_mp-659828.yaml ├── task_mp-669634.yaml ├── task_mp-765047.yaml ├── task_mp-8042.yaml ├── task_mp-882916.yaml ├── task_mp-898076.yaml └── task_mp-898692.yaml ├── example_notebooks ├── Get all MP oxide CIFs.ipynb ├── Programmatically Access Materials Project Electrolyte Genome Data.ipynb ├── Using the Materials API with Python.ipynb └── mpcomplete_submit_structures_example.ipynb ├── index.ipynb ├── materials ├── _bt │ ├── $date │ │ └── README.md │ └── README.md ├── _meta │ ├── README.md │ ├── emmet_version │ │ └── README.md │ └── pymatgen_version │ │ └── README.md ├── anonymous_formula │ └── README.md ├── band_gap │ ├── README.md │ └── search_gap │ │ ├── README.md │ │ ├── band_gap │ │ └── README.md │ │ └── is_direct │ │ └── README.md ├── band_structure │ ├── GGA │ │ ├── README.md │ │ └── task_id │ │ │ └── README.md │ └── README.md ├── blessed_tasks │ ├── GGA NSCF Line │ │ └── README.md │ ├── GGA NSCF Uniform │ │ └── README.md │ ├── GGA Static Dielectric │ │ └── README.md │ ├── GGA Static │ │ └── README.md │ ├── GGA Structure Optimization │ │ └── README.md │ └── README.md ├── bond_valence │ ├── README.md │ ├── method │ │ └── README.md │ ├── possible_species │ │ └── README.md │ └── possible_valences │ │ └── README.md ├── chemsys │ └── README.md ├── cif │ └── README.md ├── cifs │ ├── README.md │ ├── computed │ │ └── README.md │ ├── conventional_standard │ │ └── README.md │ ├── primitive │ │ └── README.md │ └── refined │ │ └── README.md ├── created_at │ └── README.md ├── delta_volume │ └── README.md ├── density │ └── README.md ├── diel │ ├── README.md │ ├── e_electronic │ │ └── README.md │ ├── e_total │ │ └── README.md │ ├── n │ │ └── README.md │ ├── poly_electronic │ │ └── README.md │ └── poly_total │ │ └── README.md ├── doi │ └── README.md ├── doi_bibtex │ └── README.md ├── dos │ ├── GGA │ │ ├── README.md │ │ └── task_id │ │ │ └── README.md │ └── README.md ├── e_above_hull │ └── README.md ├── efermi │ └── README.md ├── elasticity │ ├── G_Reuss │ │ └── README.md │ ├── G_VRH │ │ └── README.md │ ├── G_Voigt │ │ └── README.md │ ├── G_Voigt_Reuss_Hill │ │ └── README.md │ ├── K_Reuss │ │ └── README.md │ ├── K_VRH │ │ └── README.md │ ├── K_Voigt │ │ └── README.md │ ├── K_Voigt_Reuss_Hill │ │ └── README.md │ ├── README.md │ ├── compliance_tensor │ │ └── README.md │ ├── elastic_anisotropy │ │ └── README.md │ ├── elastic_tensor │ │ └── README.md │ ├── elastic_tensor_original │ │ └── README.md │ ├── homogeneous_poisson │ │ └── README.md │ ├── nsites │ │ └── README.md │ ├── poisson_ratio │ │ └── README.md │ ├── universal_anisotropy │ │ └── README.md │ └── warnings │ │ └── README.md ├── elasticity_third_order │ ├── README.md │ ├── average_linear_thermal_expansion │ │ └── README.md │ ├── cahill_thermalcond │ │ └── README.md │ ├── calculations │ │ ├── README.md │ │ ├── cauchy_stress │ │ │ └── README.md │ │ ├── completed_at │ │ │ └── README.md │ │ ├── deformation │ │ │ └── README.md │ │ ├── input │ │ │ ├── README.md │ │ │ ├── hubbards │ │ │ │ └── README.md │ │ │ ├── incar │ │ │ │ ├── ADDGRID │ │ │ │ │ └── README.md │ │ │ │ ├── ALGO │ │ │ │ │ └── README.md │ │ │ │ ├── EDIFF │ │ │ │ │ └── README.md │ │ │ │ ├── EDIFFG │ │ │ │ │ └── README.md │ │ │ │ ├── ENAUG │ │ │ │ │ └── README.md │ │ │ │ ├── ENCUT │ │ │ │ │ └── README.md │ │ │ │ ├── IBRION │ │ │ │ │ └── README.md │ │ │ │ ├── ICHARG │ │ │ │ │ └── README.md │ │ │ │ ├── ISIF │ │ │ │ │ └── README.md │ │ │ │ ├── ISMEAR │ │ │ │ │ └── README.md │ │ │ │ ├── ISPIN │ │ │ │ │ └── README.md │ │ │ │ ├── ISTART │ │ │ │ │ └── README.md │ │ │ │ ├── ISYM │ │ │ │ │ └── README.md │ │ │ │ ├── KPOINT_BSE │ │ │ │ │ └── README.md │ │ │ │ ├── LAECHG │ │ │ │ │ └── README.md │ │ │ │ ├── LCHARG │ │ │ │ │ └── README.md │ │ │ │ ├── LORBIT │ │ │ │ │ └── README.md │ │ │ │ ├── LREAL │ │ │ │ │ └── README.md │ │ │ │ ├── LVHAR │ │ │ │ │ └── README.md │ │ │ │ ├── LWAVE │ │ │ │ │ └── README.md │ │ │ │ ├── MAGMOM │ │ │ │ │ └── README.md │ │ │ │ ├── NELM │ │ │ │ │ └── README.md │ │ │ │ ├── NSW │ │ │ │ │ └── README.md │ │ │ │ ├── PREC │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ └── SIGMA │ │ │ │ │ └── README.md │ │ │ ├── is_hubbard │ │ │ │ └── README.md │ │ │ ├── is_lasph │ │ │ │ └── README.md │ │ │ ├── parameters │ │ │ │ ├── ADDGRID │ │ │ │ │ └── README.md │ │ │ │ ├── AEXX │ │ │ │ │ └── README.md │ │ │ │ ├── AGGAC │ │ │ │ │ └── README.md │ │ │ │ ├── AGGAX │ │ │ │ │ └── README.md │ │ │ │ ├── ALDAC │ │ │ │ │ └── README.md │ │ │ │ ├── ALDAX │ │ │ │ │ └── README.md │ │ │ │ ├── AMIN │ │ │ │ │ └── README.md │ │ │ │ ├── AMIX │ │ │ │ │ └── README.md │ │ │ │ ├── AMIX_MAG │ │ │ │ │ └── README.md │ │ │ │ ├── ANTIRES │ │ │ │ │ └── README.md │ │ │ │ ├── APACO │ │ │ │ │ └── README.md │ │ │ │ ├── AVECCONST │ │ │ │ │ └── README.md │ │ │ │ ├── BMIX │ │ │ │ │ └── README.md │ │ │ │ ├── BMIX_MAG │ │ │ │ │ └── README.md │ │ │ │ ├── CSHIFT │ │ │ │ │ └── README.md │ │ │ │ ├── DARWINR │ │ │ │ │ └── README.md │ │ │ │ ├── DARWINV │ │ │ │ │ └── README.md │ │ │ │ ├── DEG_THRESHOLD │ │ │ │ │ └── README.md │ │ │ │ ├── DEPER │ │ │ │ │ └── README.md │ │ │ │ ├── DIM │ │ │ │ │ └── README.md │ │ │ │ ├── DIPOL │ │ │ │ │ └── README.md │ │ │ │ ├── EBREAK │ │ │ │ │ └── README.md │ │ │ │ ├── EDIFF │ │ │ │ │ └── README.md │ │ │ │ ├── EDIFFG │ │ │ │ │ └── README.md │ │ │ │ ├── EFERMI │ │ │ │ │ └── README.md │ │ │ │ ├── EFIELD │ │ │ │ │ └── README.md │ │ │ │ ├── EMAX │ │ │ │ │ └── README.md │ │ │ │ ├── EMIN │ │ │ │ │ └── README.md │ │ │ │ ├── ENAUG │ │ │ │ │ └── README.md │ │ │ │ ├── ENCUT4O │ │ │ │ │ └── README.md │ │ │ │ ├── ENCUTGW │ │ │ │ │ └── README.md │ │ │ │ ├── ENCUTGWSOFT │ │ │ │ │ └── README.md │ │ │ │ ├── ENCUTLF │ │ │ │ │ └── README.md │ │ │ │ ├── ENINI │ │ │ │ │ └── README.md │ │ │ │ ├── ENMAX │ │ │ │ │ └── README.md │ │ │ │ ├── EPSILON │ │ │ │ │ └── README.md │ │ │ │ ├── EREF │ │ │ │ │ └── README.md │ │ │ │ ├── EVENONLY │ │ │ │ │ └── README.md │ │ │ │ ├── EVENONLYGW │ │ │ │ │ └── README.md │ │ │ │ ├── EXXOEP │ │ │ │ │ └── README.md │ │ │ │ ├── FOURORBIT │ │ │ │ │ └── README.md │ │ │ │ ├── GGA │ │ │ │ │ └── README.md │ │ │ │ ├── GGA_COMPAT │ │ │ │ │ └── README.md │ │ │ │ ├── HFALPHA │ │ │ │ │ └── README.md │ │ │ │ ├── HFSCREEN │ │ │ │ │ └── README.md │ │ │ │ ├── HFSCREENC │ │ │ │ │ └── README.md │ │ │ │ ├── IALGO │ │ │ │ │ └── README.md │ │ │ │ ├── IBRION │ │ │ │ │ └── README.md │ │ │ │ ├── IBSE │ │ │ │ │ └── README.md │ │ │ │ ├── ICHARG │ │ │ │ │ └── README.md │ │ │ │ ├── ICORELEVEL │ │ │ │ │ └── README.md │ │ │ │ ├── IDIOT │ │ │ │ │ └── README.md │ │ │ │ ├── IDIPOL │ │ │ │ │ └── README.md │ │ │ │ ├── IMIX │ │ │ │ │ └── README.md │ │ │ │ ├── INIMIX │ │ │ │ │ └── README.md │ │ │ │ ├── INIWAV │ │ │ │ │ └── README.md │ │ │ │ ├── IRESTART │ │ │ │ │ └── README.md │ │ │ │ ├── ISIF │ │ │ │ │ └── README.md │ │ │ │ ├── ISMEAR │ │ │ │ │ └── README.md │ │ │ │ ├── ISPIN │ │ │ │ │ └── README.md │ │ │ │ ├── ISTART │ │ │ │ │ └── README.md │ │ │ │ ├── ISYM │ │ │ │ │ └── README.md │ │ │ │ ├── IWAVPR │ │ │ │ │ └── README.md │ │ │ │ ├── I_CONSTRAINED_M │ │ │ │ │ └── README.md │ │ │ │ ├── KBLOCK │ │ │ │ │ └── README.md │ │ │ │ ├── KGAMMA │ │ │ │ │ └── README.md │ │ │ │ ├── KINTER │ │ │ │ │ └── README.md │ │ │ │ ├── KPOINT │ │ │ │ │ └── README.md │ │ │ │ ├── KSPACING │ │ │ │ │ └── README.md │ │ │ │ ├── L2ORDER │ │ │ │ │ └── README.md │ │ │ │ ├── LADDER │ │ │ │ │ └── README.md │ │ │ │ ├── LAMBDA │ │ │ │ │ └── README.md │ │ │ │ ├── LASPH │ │ │ │ │ └── README.md │ │ │ │ ├── LASYNC │ │ │ │ │ └── README.md │ │ │ │ ├── LBERRY │ │ │ │ │ └── README.md │ │ │ │ ├── LCHARG │ │ │ │ │ └── README.md │ │ │ │ ├── LCHIMAG │ │ │ │ │ └── README.md │ │ │ │ ├── LCOMPAT │ │ │ │ │ └── README.md │ │ │ │ ├── LCORR │ │ │ │ │ └── README.md │ │ │ │ ├── LDAU │ │ │ │ │ └── README.md │ │ │ │ ├── LDIAG │ │ │ │ │ └── README.md │ │ │ │ ├── LDIPOL │ │ │ │ │ └── README.md │ │ │ │ ├── LELF │ │ │ │ │ └── README.md │ │ │ │ ├── LEPSILON │ │ │ │ │ └── README.md │ │ │ │ ├── LFERMIGW │ │ │ │ │ └── README.md │ │ │ │ ├── LFOCKAEDFT │ │ │ │ │ └── README.md │ │ │ │ ├── LFXC │ │ │ │ │ └── README.md │ │ │ │ ├── LFXCEPS │ │ │ │ │ └── README.md │ │ │ │ ├── LFXHEG │ │ │ │ │ └── README.md │ │ │ │ ├── LGAUGE │ │ │ │ │ └── README.md │ │ │ │ ├── LHARTREE │ │ │ │ │ └── README.md │ │ │ │ ├── LHFCALC │ │ │ │ │ └── README.md │ │ │ │ ├── LHFONE │ │ │ │ │ └── README.md │ │ │ │ ├── LMAGBLOCH │ │ │ │ │ └── README.md │ │ │ │ ├── LMAXFOCK │ │ │ │ │ └── README.md │ │ │ │ ├── LMAXMIX │ │ │ │ │ └── README.md │ │ │ │ ├── LMAXMP2 │ │ │ │ │ └── README.md │ │ │ │ ├── LMAXPAW │ │ │ │ │ └── README.md │ │ │ │ ├── LMETAGGA │ │ │ │ │ └── README.md │ │ │ │ ├── LMODELHF │ │ │ │ │ └── README.md │ │ │ │ ├── LMONO │ │ │ │ │ └── README.md │ │ │ │ ├── LMUSIC │ │ │ │ │ └── README.md │ │ │ │ ├── LNABLA │ │ │ │ │ └── README.md │ │ │ │ ├── LNICSALL │ │ │ │ │ └── README.md │ │ │ │ ├── LNONCOLLINEAR │ │ │ │ │ └── README.md │ │ │ │ ├── LOPTICS │ │ │ │ │ └── README.md │ │ │ │ ├── LORBIT │ │ │ │ │ └── README.md │ │ │ │ ├── LORBITALREAL │ │ │ │ │ └── README.md │ │ │ │ ├── LPARD │ │ │ │ │ └── README.md │ │ │ │ ├── LPLANE │ │ │ │ │ └── README.md │ │ │ │ ├── LREAL │ │ │ │ │ └── README.md │ │ │ │ ├── LRHFCALC │ │ │ │ │ └── README.md │ │ │ │ ├── LRPA │ │ │ │ │ └── README.md │ │ │ │ ├── LSCAAWARE │ │ │ │ │ └── README.md │ │ │ │ ├── LSCALAPACK │ │ │ │ │ └── README.md │ │ │ │ ├── LSCALU │ │ │ │ │ └── README.md │ │ │ │ ├── LSINGLES │ │ │ │ │ └── README.md │ │ │ │ ├── LSORBIT │ │ │ │ │ └── README.md │ │ │ │ ├── LSPECTRAL │ │ │ │ │ └── README.md │ │ │ │ ├── LSPECTRALGW │ │ │ │ │ └── README.md │ │ │ │ ├── LSPIRAL │ │ │ │ │ └── README.md │ │ │ │ ├── LSUBROT │ │ │ │ │ └── README.md │ │ │ │ ├── LSYMGRAD │ │ │ │ │ └── README.md │ │ │ │ ├── LTCTE │ │ │ │ │ └── README.md │ │ │ │ ├── LTETE │ │ │ │ │ └── README.md │ │ │ │ ├── LTHOMAS │ │ │ │ │ └── README.md │ │ │ │ ├── LTRIPLET │ │ │ │ │ └── README.md │ │ │ │ ├── LUSEW │ │ │ │ │ └── README.md │ │ │ │ ├── LUSE_VDW │ │ │ │ │ └── README.md │ │ │ │ ├── LVEL │ │ │ │ │ └── README.md │ │ │ │ ├── LVHAR │ │ │ │ │ └── README.md │ │ │ │ ├── LVTOT │ │ │ │ │ └── README.md │ │ │ │ ├── LWAVE │ │ │ │ │ └── README.md │ │ │ │ ├── LZEROZ │ │ │ │ │ └── README.md │ │ │ │ ├── MAGATOM │ │ │ │ │ └── README.md │ │ │ │ ├── MAGDIPOL │ │ │ │ │ └── README.md │ │ │ │ ├── MAGMOM │ │ │ │ │ └── README.md │ │ │ │ ├── MAGPOS │ │ │ │ │ └── README.md │ │ │ │ ├── MAXMEM │ │ │ │ │ └── README.md │ │ │ │ ├── MAXMIX │ │ │ │ │ └── README.md │ │ │ │ ├── MCALPHA │ │ │ │ │ └── README.md │ │ │ │ ├── MIXFIRST │ │ │ │ │ └── README.md │ │ │ │ ├── MIXPRE │ │ │ │ │ └── README.md │ │ │ │ ├── MODEL_ALPHA │ │ │ │ │ └── README.md │ │ │ │ ├── MODEL_EPS0 │ │ │ │ │ └── README.md │ │ │ │ ├── MODEL_GW │ │ │ │ │ └── README.md │ │ │ │ ├── MREMOVE │ │ │ │ │ └── README.md │ │ │ │ ├── NATURALO │ │ │ │ │ └── README.md │ │ │ │ ├── NBANDS │ │ │ │ │ └── README.md │ │ │ │ ├── NBANDSGW │ │ │ │ │ └── README.md │ │ │ │ ├── NBANDSGWLOW │ │ │ │ │ └── README.md │ │ │ │ ├── NBANDSO │ │ │ │ │ └── README.md │ │ │ │ ├── NBANDSV │ │ │ │ │ └── README.md │ │ │ │ ├── NBLK │ │ │ │ │ └── README.md │ │ │ │ ├── NBLOCK │ │ │ │ │ └── README.md │ │ │ │ ├── NEDOS │ │ │ │ │ └── README.md │ │ │ │ ├── NELECT │ │ │ │ │ └── README.md │ │ │ │ ├── NELM │ │ │ │ │ └── README.md │ │ │ │ ├── NELMDL │ │ │ │ │ └── README.md │ │ │ │ ├── NELMHF │ │ │ │ │ └── README.md │ │ │ │ ├── NELMIN │ │ │ │ │ └── README.md │ │ │ │ ├── NFREE │ │ │ │ │ └── README.md │ │ │ │ ├── NGX │ │ │ │ │ └── README.md │ │ │ │ ├── NGXF │ │ │ │ │ └── README.md │ │ │ │ ├── NGY │ │ │ │ │ └── README.md │ │ │ │ ├── NGYF │ │ │ │ │ └── README.md │ │ │ │ ├── NGZ │ │ │ │ │ └── README.md │ │ │ │ ├── NGZF │ │ │ │ │ └── README.md │ │ │ │ ├── NKREDLFX │ │ │ │ │ └── README.md │ │ │ │ ├── NKREDLFY │ │ │ │ │ └── README.md │ │ │ │ ├── NKREDLFZ │ │ │ │ │ └── README.md │ │ │ │ ├── NKREDX │ │ │ │ │ └── README.md │ │ │ │ ├── NKREDY │ │ │ │ │ └── README.md │ │ │ │ ├── NKREDZ │ │ │ │ │ └── README.md │ │ │ │ ├── NLSPLINE │ │ │ │ │ └── README.md │ │ │ │ ├── NMAXFOCKAE │ │ │ │ │ └── README.md │ │ │ │ ├── NMIN │ │ │ │ │ └── README.md │ │ │ │ ├── NOMEGA │ │ │ │ │ └── README.md │ │ │ │ ├── NOMEGAR │ │ │ │ │ └── README.md │ │ │ │ ├── NPACO │ │ │ │ │ └── README.md │ │ │ │ ├── NPAR │ │ │ │ │ └── README.md │ │ │ │ ├── NREBOOT │ │ │ │ │ └── README.md │ │ │ │ ├── NRMM │ │ │ │ │ └── README.md │ │ │ │ ├── NSIM │ │ │ │ │ └── README.md │ │ │ │ ├── NSW │ │ │ │ │ └── README.md │ │ │ │ ├── NUCIND │ │ │ │ │ └── README.md │ │ │ │ ├── NUPDOWN │ │ │ │ │ └── README.md │ │ │ │ ├── NWRITE │ │ │ │ │ └── README.md │ │ │ │ ├── ODDONLY │ │ │ │ │ └── README.md │ │ │ │ ├── ODDONLYGW │ │ │ │ │ └── README.md │ │ │ │ ├── OFIELD_A │ │ │ │ │ └── README.md │ │ │ │ ├── OFIELD_K │ │ │ │ │ └── README.md │ │ │ │ ├── OFIELD_KAPPA │ │ │ │ │ └── README.md │ │ │ │ ├── OFIELD_Q6_FAR │ │ │ │ │ └── README.md │ │ │ │ ├── OFIELD_Q6_NEAR │ │ │ │ │ └── README.md │ │ │ │ ├── OMEGAGRID │ │ │ │ │ └── README.md │ │ │ │ ├── OMEGAMAX │ │ │ │ │ └── README.md │ │ │ │ ├── OMEGAMIN │ │ │ │ │ └── README.md │ │ │ │ ├── OMEGAPAR │ │ │ │ │ └── README.md │ │ │ │ ├── OMEGATL │ │ │ │ │ └── README.md │ │ │ │ ├── ORBITALMAG │ │ │ │ │ └── README.md │ │ │ │ ├── PARAM1 │ │ │ │ │ └── README.md │ │ │ │ ├── PARAM2 │ │ │ │ │ └── README.md │ │ │ │ ├── PARAM3 │ │ │ │ │ └── README.md │ │ │ │ ├── POMASS │ │ │ │ │ └── README.md │ │ │ │ ├── POTIM │ │ │ │ │ └── README.md │ │ │ │ ├── PREC │ │ │ │ │ └── README.md │ │ │ │ ├── PRECFOCK │ │ │ │ │ └── README.md │ │ │ │ ├── PSTRESS │ │ │ │ │ └── README.md │ │ │ │ ├── QSPIRAL │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ ├── ROPT │ │ │ │ │ └── README.md │ │ │ │ ├── RWIGS │ │ │ │ │ └── README.md │ │ │ │ ├── SAXIS │ │ │ │ │ └── README.md │ │ │ │ ├── SCALEE │ │ │ │ │ └── README.md │ │ │ │ ├── SCISSOR │ │ │ │ │ └── README.md │ │ │ │ ├── SELFENERGY │ │ │ │ │ └── README.md │ │ │ │ ├── SHIFTRED │ │ │ │ │ └── README.md │ │ │ │ ├── SIGMA │ │ │ │ │ └── README.md │ │ │ │ ├── SMASS │ │ │ │ │ └── README.md │ │ │ │ ├── STM │ │ │ │ │ └── README.md │ │ │ │ ├── SYMPREC │ │ │ │ │ └── README.md │ │ │ │ ├── SYSTEM │ │ │ │ │ └── README.md │ │ │ │ ├── TAUPAR │ │ │ │ │ └── README.md │ │ │ │ ├── TEBEG │ │ │ │ │ └── README.md │ │ │ │ ├── TEEND │ │ │ │ │ └── README.md │ │ │ │ ├── TELESCOPE │ │ │ │ │ └── README.md │ │ │ │ ├── TIME │ │ │ │ │ └── README.md │ │ │ │ ├── TURBO │ │ │ │ │ └── README.md │ │ │ │ ├── VOSKOWN │ │ │ │ │ └── README.md │ │ │ │ ├── WC │ │ │ │ │ └── README.md │ │ │ │ ├── WEIMIN │ │ │ │ │ └── README.md │ │ │ │ └── Zab_VDW │ │ │ │ │ └── README.md │ │ │ ├── potcar_spec │ │ │ │ ├── README.md │ │ │ │ ├── hash │ │ │ │ │ └── README.md │ │ │ │ └── titel │ │ │ │ │ └── README.md │ │ │ ├── pseudo_potential │ │ │ │ ├── README.md │ │ │ │ ├── functional │ │ │ │ │ └── README.md │ │ │ │ ├── labels │ │ │ │ │ └── README.md │ │ │ │ └── pot_type │ │ │ │ │ └── README.md │ │ │ ├── structure │ │ │ │ ├── @class │ │ │ │ │ └── README.md │ │ │ │ ├── @module │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ ├── lattice │ │ │ │ │ ├── README.md │ │ │ │ │ ├── a │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── alpha │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── b │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── beta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── c │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── gamma │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── matrix │ │ │ │ │ │ └── README.md │ │ │ │ │ └── volume │ │ │ │ │ │ └── README.md │ │ │ │ └── sites │ │ │ │ │ ├── README.md │ │ │ │ │ ├── abc │ │ │ │ │ └── README.md │ │ │ │ │ ├── label │ │ │ │ │ └── README.md │ │ │ │ │ ├── species │ │ │ │ │ ├── README.md │ │ │ │ │ ├── element │ │ │ │ │ │ └── README.md │ │ │ │ │ └── occu │ │ │ │ │ │ └── README.md │ │ │ │ │ └── xyz │ │ │ │ │ └── README.md │ │ │ └── xc_override │ │ │ │ └── README.md │ │ ├── output │ │ │ ├── README.md │ │ │ ├── bandgap │ │ │ │ └── README.md │ │ │ ├── cbm │ │ │ │ └── README.md │ │ │ ├── density │ │ │ │ └── README.md │ │ │ ├── energy │ │ │ │ └── README.md │ │ │ ├── energy_per_atom │ │ │ │ └── README.md │ │ │ ├── forces │ │ │ │ └── README.md │ │ │ ├── is_gap_direct │ │ │ │ └── README.md │ │ │ ├── is_metal │ │ │ │ └── README.md │ │ │ ├── spacegroup │ │ │ │ ├── README.md │ │ │ │ ├── crystal_system │ │ │ │ │ └── README.md │ │ │ │ ├── hall │ │ │ │ │ └── README.md │ │ │ │ ├── number │ │ │ │ │ └── README.md │ │ │ │ ├── point_group │ │ │ │ │ └── README.md │ │ │ │ ├── source │ │ │ │ │ └── README.md │ │ │ │ └── symbol │ │ │ │ │ └── README.md │ │ │ ├── stress │ │ │ │ └── README.md │ │ │ ├── structure │ │ │ │ ├── @class │ │ │ │ │ └── README.md │ │ │ │ ├── @module │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ ├── lattice │ │ │ │ │ ├── README.md │ │ │ │ │ ├── a │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── alpha │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── b │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── beta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── c │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── gamma │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── matrix │ │ │ │ │ │ └── README.md │ │ │ │ │ └── volume │ │ │ │ │ │ └── README.md │ │ │ │ └── sites │ │ │ │ │ ├── README.md │ │ │ │ │ ├── abc │ │ │ │ │ └── README.md │ │ │ │ │ ├── label │ │ │ │ │ └── README.md │ │ │ │ │ ├── properties │ │ │ │ │ ├── README.md │ │ │ │ │ └── magmom │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── species │ │ │ │ │ ├── README.md │ │ │ │ │ ├── element │ │ │ │ │ │ └── README.md │ │ │ │ │ └── occu │ │ │ │ │ │ └── README.md │ │ │ │ │ └── xyz │ │ │ │ │ └── README.md │ │ │ └── vbm │ │ │ │ └── README.md │ │ ├── pk_stress │ │ │ └── README.md │ │ ├── strain │ │ │ └── README.md │ │ ├── task_id │ │ │ └── README.md │ │ └── type │ │ │ └── README.md │ ├── cauchy_stresses │ │ └── README.md │ ├── clarke_thermalcond │ │ └── README.md │ ├── completed_at │ │ └── README.md │ ├── compliance_tensor │ │ └── README.md │ ├── debye_temperature │ │ └── README.md │ ├── elastic_tensor │ │ └── README.md │ ├── elastic_tensor_expansion │ │ └── README.md │ ├── elastic_tensor_expansion_original │ │ └── README.md │ ├── elastic_tensor_original │ │ └── README.md │ ├── g_reuss │ │ └── README.md │ ├── g_voigt │ │ └── README.md │ ├── g_vrh │ │ └── README.md │ ├── homogeneous_poisson │ │ └── README.md │ ├── input_structure │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── charge │ │ │ └── README.md │ │ ├── lattice │ │ │ ├── README.md │ │ │ ├── a │ │ │ │ └── README.md │ │ │ ├── alpha │ │ │ │ └── README.md │ │ │ ├── b │ │ │ │ └── README.md │ │ │ ├── beta │ │ │ │ └── README.md │ │ │ ├── c │ │ │ │ └── README.md │ │ │ ├── gamma │ │ │ │ └── README.md │ │ │ ├── matrix │ │ │ │ └── README.md │ │ │ └── volume │ │ │ │ └── README.md │ │ └── sites │ │ │ ├── README.md │ │ │ ├── abc │ │ │ └── README.md │ │ │ ├── label │ │ │ └── README.md │ │ │ ├── species │ │ │ ├── README.md │ │ │ ├── element │ │ │ │ └── README.md │ │ │ └── occu │ │ │ │ └── README.md │ │ │ └── xyz │ │ │ └── README.md │ ├── k_reuss │ │ └── README.md │ ├── k_voigt │ │ └── README.md │ ├── k_vrh │ │ └── README.md │ ├── last_updated │ │ └── README.md │ ├── long_v │ │ └── README.md │ ├── magnetic_type │ │ └── README.md │ ├── optimization_dir_name │ │ └── README.md │ ├── optimization_input │ │ ├── README.md │ │ ├── hubbards │ │ │ └── README.md │ │ ├── incar │ │ │ ├── ADDGRID │ │ │ │ └── README.md │ │ │ ├── ALGO │ │ │ │ └── README.md │ │ │ ├── EDIFF │ │ │ │ └── README.md │ │ │ ├── EDIFFG │ │ │ │ └── README.md │ │ │ ├── ENAUG │ │ │ │ └── README.md │ │ │ ├── ENCUT │ │ │ │ └── README.md │ │ │ ├── IBRION │ │ │ │ └── README.md │ │ │ ├── ICHARG │ │ │ │ └── README.md │ │ │ ├── ISIF │ │ │ │ └── README.md │ │ │ ├── ISMEAR │ │ │ │ └── README.md │ │ │ ├── ISPIN │ │ │ │ └── README.md │ │ │ ├── ISYM │ │ │ │ └── README.md │ │ │ ├── KPOINT_BSE │ │ │ │ └── README.md │ │ │ ├── LAECHG │ │ │ │ └── README.md │ │ │ ├── LORBIT │ │ │ │ └── README.md │ │ │ ├── LREAL │ │ │ │ └── README.md │ │ │ ├── LWAVE │ │ │ │ └── README.md │ │ │ ├── MAGMOM │ │ │ │ └── README.md │ │ │ ├── NELM │ │ │ │ └── README.md │ │ │ ├── NSW │ │ │ │ └── README.md │ │ │ ├── PREC │ │ │ │ └── README.md │ │ │ ├── README.md │ │ │ └── SIGMA │ │ │ │ └── README.md │ │ ├── is_hubbard │ │ │ └── README.md │ │ ├── is_lasph │ │ │ └── README.md │ │ ├── parameters │ │ │ ├── ADDGRID │ │ │ │ └── README.md │ │ │ ├── AEXX │ │ │ │ └── README.md │ │ │ ├── AGGAC │ │ │ │ └── README.md │ │ │ ├── AGGAX │ │ │ │ └── README.md │ │ │ ├── ALDAC │ │ │ │ └── README.md │ │ │ ├── ALDAX │ │ │ │ └── README.md │ │ │ ├── AMIN │ │ │ │ └── README.md │ │ │ ├── AMIX │ │ │ │ └── README.md │ │ │ ├── AMIX_MAG │ │ │ │ └── README.md │ │ │ ├── ANTIRES │ │ │ │ └── README.md │ │ │ ├── APACO │ │ │ │ └── README.md │ │ │ ├── AVECCONST │ │ │ │ └── README.md │ │ │ ├── BMIX │ │ │ │ └── README.md │ │ │ ├── BMIX_MAG │ │ │ │ └── README.md │ │ │ ├── CSHIFT │ │ │ │ └── README.md │ │ │ ├── DARWINR │ │ │ │ └── README.md │ │ │ ├── DARWINV │ │ │ │ └── README.md │ │ │ ├── DEG_THRESHOLD │ │ │ │ └── README.md │ │ │ ├── DEPER │ │ │ │ └── README.md │ │ │ ├── DIM │ │ │ │ └── README.md │ │ │ ├── DIPOL │ │ │ │ └── README.md │ │ │ ├── EBREAK │ │ │ │ └── README.md │ │ │ ├── EDIFF │ │ │ │ └── README.md │ │ │ ├── EDIFFG │ │ │ │ └── README.md │ │ │ ├── EFERMI │ │ │ │ └── README.md │ │ │ ├── EFIELD │ │ │ │ └── README.md │ │ │ ├── EMAX │ │ │ │ └── README.md │ │ │ ├── EMIN │ │ │ │ └── README.md │ │ │ ├── ENAUG │ │ │ │ └── README.md │ │ │ ├── ENCUT4O │ │ │ │ └── README.md │ │ │ ├── ENCUTGW │ │ │ │ └── README.md │ │ │ ├── ENCUTGWSOFT │ │ │ │ └── README.md │ │ │ ├── ENCUTLF │ │ │ │ └── README.md │ │ │ ├── ENINI │ │ │ │ └── README.md │ │ │ ├── ENMAX │ │ │ │ └── README.md │ │ │ ├── EPSILON │ │ │ │ └── README.md │ │ │ ├── EREF │ │ │ │ └── README.md │ │ │ ├── EVENONLY │ │ │ │ └── README.md │ │ │ ├── EVENONLYGW │ │ │ │ └── README.md │ │ │ ├── EXXOEP │ │ │ │ └── README.md │ │ │ ├── FOURORBIT │ │ │ │ └── README.md │ │ │ ├── GGA │ │ │ │ └── README.md │ │ │ ├── GGA_COMPAT │ │ │ │ └── README.md │ │ │ ├── HFALPHA │ │ │ │ └── README.md │ │ │ ├── HFSCREEN │ │ │ │ └── README.md │ │ │ ├── HFSCREENC │ │ │ │ └── README.md │ │ │ ├── IALGO │ │ │ │ └── README.md │ │ │ ├── IBRION │ │ │ │ └── README.md │ │ │ ├── IBSE │ │ │ │ └── README.md │ │ │ ├── ICHARG │ │ │ │ └── README.md │ │ │ ├── ICORELEVEL │ │ │ │ └── README.md │ │ │ ├── IDIOT │ │ │ │ └── README.md │ │ │ ├── IDIPOL │ │ │ │ └── README.md │ │ │ ├── IMIX │ │ │ │ └── README.md │ │ │ ├── INIMIX │ │ │ │ └── README.md │ │ │ ├── INIWAV │ │ │ │ └── README.md │ │ │ ├── IRESTART │ │ │ │ └── README.md │ │ │ ├── ISIF │ │ │ │ └── README.md │ │ │ ├── ISMEAR │ │ │ │ └── README.md │ │ │ ├── ISPIN │ │ │ │ └── README.md │ │ │ ├── ISTART │ │ │ │ └── README.md │ │ │ ├── ISYM │ │ │ │ └── README.md │ │ │ ├── IWAVPR │ │ │ │ └── README.md │ │ │ ├── I_CONSTRAINED_M │ │ │ │ └── README.md │ │ │ ├── KBLOCK │ │ │ │ └── README.md │ │ │ ├── KGAMMA │ │ │ │ └── README.md │ │ │ ├── KINTER │ │ │ │ └── README.md │ │ │ ├── KPOINT │ │ │ │ └── README.md │ │ │ ├── KSPACING │ │ │ │ └── README.md │ │ │ ├── L2ORDER │ │ │ │ └── README.md │ │ │ ├── LADDER │ │ │ │ └── README.md │ │ │ ├── LAMBDA │ │ │ │ └── README.md │ │ │ ├── LASPH │ │ │ │ └── README.md │ │ │ ├── LASYNC │ │ │ │ └── README.md │ │ │ ├── LBERRY │ │ │ │ └── README.md │ │ │ ├── LCHARG │ │ │ │ └── README.md │ │ │ ├── LCHIMAG │ │ │ │ └── README.md │ │ │ ├── LCOMPAT │ │ │ │ └── README.md │ │ │ ├── LCORR │ │ │ │ └── README.md │ │ │ ├── LDAU │ │ │ │ └── README.md │ │ │ ├── LDIAG │ │ │ │ └── README.md │ │ │ ├── LDIPOL │ │ │ │ └── README.md │ │ │ ├── LELF │ │ │ │ └── README.md │ │ │ ├── LEPSILON │ │ │ │ └── README.md │ │ │ ├── LFERMIGW │ │ │ │ └── README.md │ │ │ ├── LFOCKAEDFT │ │ │ │ └── README.md │ │ │ ├── LFXC │ │ │ │ └── README.md │ │ │ ├── LFXCEPS │ │ │ │ └── README.md │ │ │ ├── LFXHEG │ │ │ │ └── README.md │ │ │ ├── LGAUGE │ │ │ │ └── README.md │ │ │ ├── LHARTREE │ │ │ │ └── README.md │ │ │ ├── LHFCALC │ │ │ │ └── README.md │ │ │ ├── LHFONE │ │ │ │ └── README.md │ │ │ ├── LMAGBLOCH │ │ │ │ └── README.md │ │ │ ├── LMAXFOCK │ │ │ │ └── README.md │ │ │ ├── LMAXMIX │ │ │ │ └── README.md │ │ │ ├── LMAXMP2 │ │ │ │ └── README.md │ │ │ ├── LMAXPAW │ │ │ │ └── README.md │ │ │ ├── LMETAGGA │ │ │ │ └── README.md │ │ │ ├── LMODELHF │ │ │ │ └── README.md │ │ │ ├── LMONO │ │ │ │ └── README.md │ │ │ ├── LMUSIC │ │ │ │ └── README.md │ │ │ ├── LNABLA │ │ │ │ └── README.md │ │ │ ├── LNICSALL │ │ │ │ └── README.md │ │ │ ├── LNONCOLLINEAR │ │ │ │ └── README.md │ │ │ ├── LOPTICS │ │ │ │ └── README.md │ │ │ ├── LORBIT │ │ │ │ └── README.md │ │ │ ├── LORBITALREAL │ │ │ │ └── README.md │ │ │ ├── LPARD │ │ │ │ └── README.md │ │ │ ├── LPLANE │ │ │ │ └── README.md │ │ │ ├── LREAL │ │ │ │ └── README.md │ │ │ ├── LRHFCALC │ │ │ │ └── README.md │ │ │ ├── LRPA │ │ │ │ └── README.md │ │ │ ├── LSCAAWARE │ │ │ │ └── README.md │ │ │ ├── LSCALAPACK │ │ │ │ └── README.md │ │ │ ├── LSCALU │ │ │ │ └── README.md │ │ │ ├── LSINGLES │ │ │ │ └── README.md │ │ │ ├── LSORBIT │ │ │ │ └── README.md │ │ │ ├── LSPECTRAL │ │ │ │ └── README.md │ │ │ ├── LSPECTRALGW │ │ │ │ └── README.md │ │ │ ├── LSPIRAL │ │ │ │ └── README.md │ │ │ ├── LSUBROT │ │ │ │ └── README.md │ │ │ ├── LSYMGRAD │ │ │ │ └── README.md │ │ │ ├── LTCTE │ │ │ │ └── README.md │ │ │ ├── LTETE │ │ │ │ └── README.md │ │ │ ├── LTHOMAS │ │ │ │ └── README.md │ │ │ ├── LTRIPLET │ │ │ │ └── README.md │ │ │ ├── LUSEW │ │ │ │ └── README.md │ │ │ ├── LUSE_VDW │ │ │ │ └── README.md │ │ │ ├── LVEL │ │ │ │ └── README.md │ │ │ ├── LVHAR │ │ │ │ └── README.md │ │ │ ├── LVTOT │ │ │ │ └── README.md │ │ │ ├── LWAVE │ │ │ │ └── README.md │ │ │ ├── LZEROZ │ │ │ │ └── README.md │ │ │ ├── MAGATOM │ │ │ │ └── README.md │ │ │ ├── MAGDIPOL │ │ │ │ └── README.md │ │ │ ├── MAGMOM │ │ │ │ └── README.md │ │ │ ├── MAGPOS │ │ │ │ └── README.md │ │ │ ├── MAXMEM │ │ │ │ └── README.md │ │ │ ├── MAXMIX │ │ │ │ └── README.md │ │ │ ├── MCALPHA │ │ │ │ └── README.md │ │ │ ├── MIXFIRST │ │ │ │ └── README.md │ │ │ ├── MIXPRE │ │ │ │ └── README.md │ │ │ ├── MODEL_ALPHA │ │ │ │ └── README.md │ │ │ ├── MODEL_EPS0 │ │ │ │ └── README.md │ │ │ ├── MODEL_GW │ │ │ │ └── README.md │ │ │ ├── MREMOVE │ │ │ │ └── README.md │ │ │ ├── NATURALO │ │ │ │ └── README.md │ │ │ ├── NBANDS │ │ │ │ └── README.md │ │ │ ├── NBANDSGW │ │ │ │ └── README.md │ │ │ ├── NBANDSGWLOW │ │ │ │ └── README.md │ │ │ ├── NBANDSO │ │ │ │ └── README.md │ │ │ ├── NBANDSV │ │ │ │ └── README.md │ │ │ ├── NBLK │ │ │ │ └── README.md │ │ │ ├── NBLOCK │ │ │ │ └── README.md │ │ │ ├── NEDOS │ │ │ │ └── README.md │ │ │ ├── NELECT │ │ │ │ └── README.md │ │ │ ├── NELM │ │ │ │ └── README.md │ │ │ ├── NELMDL │ │ │ │ └── README.md │ │ │ ├── NELMHF │ │ │ │ └── README.md │ │ │ ├── NELMIN │ │ │ │ └── README.md │ │ │ ├── NFREE │ │ │ │ └── README.md │ │ │ ├── NGX │ │ │ │ └── README.md │ │ │ ├── NGXF │ │ │ │ └── README.md │ │ │ ├── NGY │ │ │ │ └── README.md │ │ │ ├── NGYF │ │ │ │ └── README.md │ │ │ ├── NGZ │ │ │ │ └── README.md │ │ │ ├── NGZF │ │ │ │ └── README.md │ │ │ ├── NKREDLFX │ │ │ │ └── README.md │ │ │ ├── NKREDLFY │ │ │ │ └── README.md │ │ │ ├── NKREDLFZ │ │ │ │ └── README.md │ │ │ ├── NKREDX │ │ │ │ └── README.md │ │ │ ├── NKREDY │ │ │ │ └── README.md │ │ │ ├── NKREDZ │ │ │ │ └── README.md │ │ │ ├── NLSPLINE │ │ │ │ └── README.md │ │ │ ├── NMAXFOCKAE │ │ │ │ └── README.md │ │ │ ├── NMIN │ │ │ │ └── README.md │ │ │ ├── NOMEGA │ │ │ │ └── README.md │ │ │ ├── NOMEGAR │ │ │ │ └── README.md │ │ │ ├── NPACO │ │ │ │ └── README.md │ │ │ ├── NPAR │ │ │ │ └── README.md │ │ │ ├── NREBOOT │ │ │ │ └── README.md │ │ │ ├── NRMM │ │ │ │ └── README.md │ │ │ ├── NSIM │ │ │ │ └── README.md │ │ │ ├── NSW │ │ │ │ └── README.md │ │ │ ├── NUCIND │ │ │ │ └── README.md │ │ │ ├── NUPDOWN │ │ │ │ └── README.md │ │ │ ├── NWRITE │ │ │ │ └── README.md │ │ │ ├── ODDONLY │ │ │ │ └── README.md │ │ │ ├── ODDONLYGW │ │ │ │ └── README.md │ │ │ ├── OFIELD_A │ │ │ │ └── README.md │ │ │ ├── OFIELD_K │ │ │ │ └── README.md │ │ │ ├── OFIELD_KAPPA │ │ │ │ └── README.md │ │ │ ├── OFIELD_Q6_FAR │ │ │ │ └── README.md │ │ │ ├── OFIELD_Q6_NEAR │ │ │ │ └── README.md │ │ │ ├── OMEGAGRID │ │ │ │ └── README.md │ │ │ ├── OMEGAMAX │ │ │ │ └── README.md │ │ │ ├── OMEGAMIN │ │ │ │ └── README.md │ │ │ ├── OMEGAPAR │ │ │ │ └── README.md │ │ │ ├── OMEGATL │ │ │ │ └── README.md │ │ │ ├── ORBITALMAG │ │ │ │ └── README.md │ │ │ ├── PARAM1 │ │ │ │ └── README.md │ │ │ ├── PARAM2 │ │ │ │ └── README.md │ │ │ ├── PARAM3 │ │ │ │ └── README.md │ │ │ ├── POMASS │ │ │ │ └── README.md │ │ │ ├── POTIM │ │ │ │ └── README.md │ │ │ ├── PREC │ │ │ │ └── README.md │ │ │ ├── PRECFOCK │ │ │ │ └── README.md │ │ │ ├── PSTRESS │ │ │ │ └── README.md │ │ │ ├── QSPIRAL │ │ │ │ └── README.md │ │ │ ├── README.md │ │ │ ├── ROPT │ │ │ │ └── README.md │ │ │ ├── RWIGS │ │ │ │ └── README.md │ │ │ ├── SAXIS │ │ │ │ └── README.md │ │ │ ├── SCALEE │ │ │ │ └── README.md │ │ │ ├── SCISSOR │ │ │ │ └── README.md │ │ │ ├── SELFENERGY │ │ │ │ └── README.md │ │ │ ├── SHIFTRED │ │ │ │ └── README.md │ │ │ ├── SIGMA │ │ │ │ └── README.md │ │ │ ├── SMASS │ │ │ │ └── README.md │ │ │ ├── STM │ │ │ │ └── README.md │ │ │ ├── SYMPREC │ │ │ │ └── README.md │ │ │ ├── SYSTEM │ │ │ │ └── README.md │ │ │ ├── TAUPAR │ │ │ │ └── README.md │ │ │ ├── TEBEG │ │ │ │ └── README.md │ │ │ ├── TEEND │ │ │ │ └── README.md │ │ │ ├── TELESCOPE │ │ │ │ └── README.md │ │ │ ├── TIME │ │ │ │ └── README.md │ │ │ ├── TURBO │ │ │ │ └── README.md │ │ │ ├── VOSKOWN │ │ │ │ └── README.md │ │ │ ├── WC │ │ │ │ └── README.md │ │ │ ├── WEIMIN │ │ │ │ └── README.md │ │ │ └── Zab_VDW │ │ │ │ └── README.md │ │ ├── potcar_spec │ │ │ ├── README.md │ │ │ ├── hash │ │ │ │ └── README.md │ │ │ └── titel │ │ │ │ └── README.md │ │ ├── pseudo_potential │ │ │ ├── README.md │ │ │ ├── functional │ │ │ │ └── README.md │ │ │ ├── labels │ │ │ │ └── README.md │ │ │ └── pot_type │ │ │ │ └── README.md │ │ └── xc_override │ │ │ └── README.md │ ├── optimization_task_id │ │ └── README.md │ ├── optimized_structure │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── charge │ │ │ └── README.md │ │ ├── lattice │ │ │ ├── README.md │ │ │ ├── a │ │ │ │ └── README.md │ │ │ ├── alpha │ │ │ │ └── README.md │ │ │ ├── b │ │ │ │ └── README.md │ │ │ ├── beta │ │ │ │ └── README.md │ │ │ ├── c │ │ │ │ └── README.md │ │ │ ├── gamma │ │ │ │ └── README.md │ │ │ ├── matrix │ │ │ │ └── README.md │ │ │ └── volume │ │ │ │ └── README.md │ │ └── sites │ │ │ ├── README.md │ │ │ ├── abc │ │ │ └── README.md │ │ │ ├── label │ │ │ └── README.md │ │ │ ├── properties │ │ │ ├── README.md │ │ │ └── magmom │ │ │ │ └── README.md │ │ │ ├── species │ │ │ ├── README.md │ │ │ ├── element │ │ │ │ └── README.md │ │ │ └── occu │ │ │ │ └── README.md │ │ │ └── xyz │ │ │ └── README.md │ ├── order │ │ └── README.md │ ├── pretty_formula │ │ └── README.md │ ├── snyder_ac │ │ └── README.md │ ├── snyder_opt │ │ └── README.md │ ├── snyder_total │ │ └── README.md │ ├── spacegroup │ │ └── README.md │ ├── state │ │ └── README.md │ ├── strains │ │ └── README.md │ ├── symbol_dict │ │ ├── C_111 │ │ │ └── README.md │ │ ├── C_112 │ │ │ └── README.md │ │ ├── C_113 │ │ │ └── README.md │ │ ├── C_114 │ │ │ └── README.md │ │ ├── C_122 │ │ │ └── README.md │ │ ├── C_123 │ │ │ └── README.md │ │ ├── C_124 │ │ │ └── README.md │ │ ├── C_133 │ │ │ └── README.md │ │ ├── C_134 │ │ │ └── README.md │ │ ├── C_144 │ │ │ └── README.md │ │ ├── C_155 │ │ │ └── README.md │ │ ├── C_156 │ │ │ └── README.md │ │ ├── C_166 │ │ │ └── README.md │ │ ├── C_222 │ │ │ └── README.md │ │ ├── C_224 │ │ │ └── README.md │ │ ├── C_234 │ │ │ └── README.md │ │ ├── C_256 │ │ │ └── README.md │ │ ├── C_266 │ │ │ └── README.md │ │ ├── C_333 │ │ │ └── README.md │ │ ├── C_344 │ │ │ └── README.md │ │ ├── C_366 │ │ │ └── README.md │ │ ├── C_444 │ │ │ └── README.md │ │ ├── C_455 │ │ │ └── README.md │ │ ├── C_456 │ │ │ └── README.md │ │ └── README.md │ ├── thermal_expansion_tensor │ │ └── README.md │ ├── trans_v │ │ └── README.md │ ├── universal_anisotropy │ │ └── README.md │ ├── warnings │ │ └── README.md │ └── y_mod │ │ └── README.md ├── elements │ └── README.md ├── encut │ └── README.md ├── exp │ ├── README.md │ └── tags │ │ └── README.md ├── final_energy │ └── README.md ├── final_energy_per_atom │ └── README.md ├── formation_energy_per_atom │ └── README.md ├── formula_anonymous │ └── README.md ├── full_formula │ └── README.md ├── has │ └── README.md ├── has_bandstructure │ └── README.md ├── hubbards │ └── README.md ├── icsd_ids │ └── README.md ├── initial_structure │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── lattice │ │ ├── README.md │ │ ├── a │ │ │ └── README.md │ │ ├── alpha │ │ │ └── README.md │ │ ├── b │ │ │ └── README.md │ │ ├── beta │ │ │ └── README.md │ │ ├── c │ │ │ └── README.md │ │ ├── gamma │ │ │ └── README.md │ │ ├── matrix │ │ │ └── README.md │ │ └── volume │ │ │ └── README.md │ └── sites │ │ ├── README.md │ │ ├── abc │ │ └── README.md │ │ ├── label │ │ └── README.md │ │ ├── species │ │ ├── README.md │ │ ├── element │ │ │ └── README.md │ │ └── occu │ │ │ └── README.md │ │ └── xyz │ │ └── README.md ├── input │ ├── README.md │ ├── crystal │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── lattice │ │ │ ├── README.md │ │ │ ├── a │ │ │ │ └── README.md │ │ │ ├── alpha │ │ │ │ └── README.md │ │ │ ├── b │ │ │ │ └── README.md │ │ │ ├── beta │ │ │ │ └── README.md │ │ │ ├── c │ │ │ │ └── README.md │ │ │ ├── gamma │ │ │ │ └── README.md │ │ │ ├── matrix │ │ │ │ └── README.md │ │ │ └── volume │ │ │ │ └── README.md │ │ └── sites │ │ │ ├── README.md │ │ │ ├── abc │ │ │ └── README.md │ │ │ ├── label │ │ │ └── README.md │ │ │ ├── species │ │ │ ├── README.md │ │ │ ├── element │ │ │ │ └── README.md │ │ │ └── occu │ │ │ │ └── README.md │ │ │ └── xyz │ │ │ └── README.md │ ├── incar │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── ALGO │ │ │ └── README.md │ │ ├── AMIX │ │ │ └── README.md │ │ ├── AMIX_MAG │ │ │ └── README.md │ │ ├── BMIX │ │ │ └── README.md │ │ ├── BMIX_MAG │ │ │ └── README.md │ │ ├── EDIFF │ │ │ └── README.md │ │ ├── ENCUT │ │ │ └── README.md │ │ ├── IBRION │ │ │ └── README.md │ │ ├── ICHARG │ │ │ └── README.md │ │ ├── ISIF │ │ │ └── README.md │ │ ├── ISMEAR │ │ │ └── README.md │ │ ├── ISPIN │ │ │ └── README.md │ │ ├── LREAL │ │ │ └── README.md │ │ ├── LWAVE │ │ │ └── README.md │ │ ├── MAGMOM │ │ │ └── README.md │ │ ├── NELM │ │ │ └── README.md │ │ ├── NELMDL │ │ │ └── README.md │ │ ├── NELMIN │ │ │ └── README.md │ │ ├── NPAR │ │ │ └── README.md │ │ ├── NSW │ │ │ └── README.md │ │ ├── PREC │ │ │ └── README.md │ │ ├── README.md │ │ ├── SIGMA │ │ │ └── README.md │ │ └── SYSTEM │ │ │ └── README.md │ ├── kpoints │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── comment │ │ │ └── README.md │ │ ├── coord_type │ │ │ └── README.md │ │ ├── generation_style │ │ │ └── README.md │ │ ├── kpoints │ │ │ └── README.md │ │ ├── kpts_weights │ │ │ └── README.md │ │ ├── labels │ │ │ └── README.md │ │ ├── nkpoints │ │ │ └── README.md │ │ ├── tet_connections │ │ │ └── README.md │ │ ├── tet_number │ │ │ └── README.md │ │ ├── tet_weight │ │ │ └── README.md │ │ └── usershift │ │ │ └── README.md │ └── potcar_spec │ │ ├── README.md │ │ ├── hash │ │ └── README.md │ │ └── titel │ │ └── README.md ├── is_compatible │ └── README.md ├── is_hubbard │ └── README.md ├── is_ordered │ └── README.md ├── last_updated │ ├── $date │ │ └── README.md │ └── README.md ├── magnetic_type │ └── README.md ├── magnetism │ ├── README.md │ ├── exchange_symmetry │ │ └── README.md │ ├── is_magnetic │ │ └── README.md │ ├── magmoms │ │ └── README.md │ ├── num_magnetic_sites │ │ └── README.md │ ├── num_unique_magnetic_sites │ │ └── README.md │ ├── ordering │ │ └── README.md │ ├── total_magnetization │ │ └── README.md │ ├── total_magnetization_normalized_formula_units │ │ └── README.md │ ├── total_magnetization_normalized_vol │ │ └── README.md │ └── types_of_magnetic_species │ │ └── README.md ├── nelements │ └── README.md ├── nkpts │ └── README.md ├── nsites │ └── README.md ├── ntask_ids │ └── README.md ├── original_task_id │ └── README.md ├── oxide_type │ └── README.md ├── pf_ids │ └── README.md ├── piezo │ ├── README.md │ ├── eij_max │ │ └── README.md │ ├── piezoelectric_tensor │ │ └── README.md │ └── v_max │ │ └── README.md ├── pretty_formula │ └── README.md ├── pseudo_potential │ ├── README.md │ ├── functional │ │ └── README.md │ ├── labels │ │ └── README.md │ └── pot_type │ │ └── README.md ├── reduced_cell_formula │ └── README.md ├── run_type │ └── README.md ├── snl │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── about │ │ ├── README.md │ │ ├── _db_ids │ │ │ ├── README.md │ │ │ └── icsd_ids │ │ │ │ └── README.md │ │ ├── _tags │ │ │ └── README.md │ │ ├── authors │ │ │ ├── README.md │ │ │ ├── email │ │ │ │ └── README.md │ │ │ └── name │ │ │ │ └── README.md │ │ ├── created_at │ │ │ └── README.md │ │ ├── history │ │ │ ├── README.md │ │ │ ├── description │ │ │ │ ├── README.md │ │ │ │ └── id │ │ │ │ │ └── README.md │ │ │ ├── name │ │ │ │ └── README.md │ │ │ └── url │ │ │ │ └── README.md │ │ ├── projects │ │ │ └── README.md │ │ ├── references │ │ │ └── README.md │ │ └── remarks │ │ │ └── README.md │ ├── charge │ │ └── README.md │ ├── lattice │ │ ├── README.md │ │ ├── a │ │ │ └── README.md │ │ ├── alpha │ │ │ └── README.md │ │ ├── b │ │ │ └── README.md │ │ ├── beta │ │ │ └── README.md │ │ ├── c │ │ │ └── README.md │ │ ├── gamma │ │ │ └── README.md │ │ ├── matrix │ │ │ └── README.md │ │ └── volume │ │ │ └── README.md │ └── sites │ │ ├── README.md │ │ ├── abc │ │ └── README.md │ │ ├── label │ │ └── README.md │ │ ├── properties │ │ ├── README.md │ │ └── magmom │ │ │ └── README.md │ │ ├── species │ │ ├── README.md │ │ ├── element │ │ │ └── README.md │ │ └── occu │ │ │ └── README.md │ │ └── xyz │ │ └── README.md ├── snl_final │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── about │ │ ├── README.md │ │ ├── _db_ids │ │ │ ├── README.md │ │ │ └── icsd_ids │ │ │ │ └── README.md │ │ ├── _tags │ │ │ └── README.md │ │ ├── authors │ │ │ ├── README.md │ │ │ ├── email │ │ │ │ └── README.md │ │ │ └── name │ │ │ │ └── README.md │ │ ├── created_at │ │ │ └── README.md │ │ ├── history │ │ │ ├── README.md │ │ │ ├── description │ │ │ │ ├── README.md │ │ │ │ └── id │ │ │ │ │ └── README.md │ │ │ ├── name │ │ │ │ └── README.md │ │ │ └── url │ │ │ │ └── README.md │ │ ├── projects │ │ │ └── README.md │ │ ├── references │ │ │ └── README.md │ │ └── remarks │ │ │ └── README.md │ ├── charge │ │ └── README.md │ ├── lattice │ │ ├── README.md │ │ ├── a │ │ │ └── README.md │ │ ├── alpha │ │ │ └── README.md │ │ ├── b │ │ │ └── README.md │ │ ├── beta │ │ │ └── README.md │ │ ├── c │ │ │ └── README.md │ │ ├── gamma │ │ │ └── README.md │ │ ├── matrix │ │ │ └── README.md │ │ └── volume │ │ │ └── README.md │ └── sites │ │ ├── README.md │ │ ├── abc │ │ └── README.md │ │ ├── label │ │ └── README.md │ │ ├── properties │ │ ├── README.md │ │ └── magmom │ │ │ └── README.md │ │ ├── species │ │ ├── README.md │ │ ├── element │ │ │ └── README.md │ │ └── occu │ │ │ └── README.md │ │ └── xyz │ │ └── README.md ├── spacegroup │ ├── README.md │ ├── crystal_system │ │ └── README.md │ ├── hall │ │ └── README.md │ ├── number │ │ └── README.md │ ├── point_group │ │ └── README.md │ ├── source │ │ └── README.md │ └── symbol │ │ └── README.md ├── structure │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── charge │ │ └── README.md │ ├── lattice │ │ ├── README.md │ │ ├── a │ │ │ └── README.md │ │ ├── alpha │ │ │ └── README.md │ │ ├── b │ │ │ └── README.md │ │ ├── beta │ │ │ └── README.md │ │ ├── c │ │ │ └── README.md │ │ ├── gamma │ │ │ └── README.md │ │ ├── matrix │ │ │ └── README.md │ │ └── volume │ │ │ └── README.md │ └── sites │ │ ├── README.md │ │ ├── abc │ │ └── README.md │ │ ├── label │ │ └── README.md │ │ ├── properties │ │ ├── README.md │ │ └── magmom │ │ │ └── README.md │ │ ├── species │ │ ├── README.md │ │ ├── element │ │ │ └── README.md │ │ └── occu │ │ │ └── README.md │ │ └── xyz │ │ └── README.md ├── task_id │ └── README.md ├── task_ids │ └── README.md ├── total_magnetization │ └── README.md ├── unit_cell_formula │ └── README.md ├── volume │ └── README.md ├── warnings │ └── README.md └── xrd │ ├── Ag │ ├── README.md │ ├── created_at │ │ └── README.md │ ├── meta │ │ └── README.md │ ├── pattern │ │ └── README.md │ └── wavelength │ │ ├── README.md │ │ ├── element │ │ └── README.md │ │ └── in_angstroms │ │ └── README.md │ ├── Co │ ├── README.md │ ├── created_at │ │ └── README.md │ ├── meta │ │ └── README.md │ ├── pattern │ │ └── README.md │ └── wavelength │ │ ├── README.md │ │ ├── element │ │ └── README.md │ │ └── in_angstroms │ │ └── README.md │ ├── Cr │ ├── README.md │ ├── created_at │ │ └── README.md │ ├── meta │ │ └── README.md │ ├── pattern │ │ └── README.md │ └── wavelength │ │ ├── README.md │ │ ├── element │ │ └── README.md │ │ └── in_angstroms │ │ └── README.md │ ├── Cu │ ├── README.md │ ├── created_at │ │ └── README.md │ ├── meta │ │ └── README.md │ ├── pattern │ │ └── README.md │ └── wavelength │ │ ├── README.md │ │ ├── element │ │ └── README.md │ │ └── in_angstroms │ │ └── README.md │ ├── Fe │ ├── README.md │ ├── created_at │ │ └── README.md │ ├── meta │ │ └── README.md │ ├── pattern │ │ └── README.md │ └── wavelength │ │ ├── README.md │ │ ├── element │ │ └── README.md │ │ └── in_angstroms │ │ └── README.md │ ├── Mo │ ├── README.md │ ├── created_at │ │ └── README.md │ ├── meta │ │ └── README.md │ ├── pattern │ │ └── README.md │ └── wavelength │ │ ├── README.md │ │ ├── element │ │ └── README.md │ │ └── in_angstroms │ │ └── README.md │ └── README.md ├── requirements.txt └── tasks ├── _bt ├── $date │ └── README.md └── README.md ├── analysis ├── README.md ├── delta_volume │ └── README.md ├── delta_volume_as_percent │ └── README.md ├── delta_volume_percent │ └── README.md ├── errors │ └── README.md ├── max_force │ └── README.md └── warnings │ └── README.md ├── calcs_reversed ├── README.md ├── bandstructure_compression │ └── README.md ├── bandstructure_fs_id │ ├── $oid │ │ └── README.md │ └── README.md ├── completed_at │ └── README.md ├── composition_reduced │ ├── Co │ │ └── README.md │ ├── Cr │ │ └── README.md │ ├── F │ │ └── README.md │ ├── Ge │ │ └── README.md │ ├── K │ │ └── README.md │ ├── Li │ │ └── README.md │ ├── O │ │ └── README.md │ ├── Os │ │ └── README.md │ ├── README.md │ ├── Sn │ │ └── README.md │ └── Zr │ │ └── README.md ├── composition_unit_cell │ ├── Co │ │ └── README.md │ ├── Cr │ │ └── README.md │ ├── F │ │ └── README.md │ ├── Ge │ │ └── README.md │ ├── K │ │ └── README.md │ ├── Li │ │ └── README.md │ ├── O │ │ └── README.md │ ├── Os │ │ └── README.md │ ├── README.md │ ├── Sn │ │ └── README.md │ └── Zr │ │ └── README.md ├── dir_name │ └── README.md ├── dos_compression │ └── README.md ├── dos_fs_id │ ├── $oid │ │ └── README.md │ └── README.md ├── elements │ └── README.md ├── formula_anonymous │ └── README.md ├── formula_pretty │ └── README.md ├── formula_reduced_abc │ └── README.md ├── has_vasp_completed │ └── README.md ├── hubbards │ ├── Co │ │ └── README.md │ ├── Li │ │ └── README.md │ ├── O │ │ └── README.md │ └── README.md ├── input │ ├── README.md │ ├── incar │ │ ├── ADDGRID │ │ │ └── README.md │ │ ├── ALGO │ │ │ └── README.md │ │ ├── EDIFF │ │ │ └── README.md │ │ ├── EFIELD_PEAD │ │ │ └── README.md │ │ ├── ENCUT │ │ │ └── README.md │ │ ├── IBRION │ │ │ └── README.md │ │ ├── ICHARG │ │ │ └── README.md │ │ ├── ISIF │ │ │ └── README.md │ │ ├── ISMEAR │ │ │ └── README.md │ │ ├── ISPIN │ │ │ └── README.md │ │ ├── ISTART │ │ │ └── README.md │ │ ├── ISYM │ │ │ └── README.md │ │ ├── KPOINT_BSE │ │ │ └── README.md │ │ ├── LAECHG │ │ │ └── README.md │ │ ├── LASPH │ │ │ └── README.md │ │ ├── LCALCEPS │ │ │ └── README.md │ │ ├── LCALCPOL │ │ │ └── README.md │ │ ├── LCHARG │ │ │ └── README.md │ │ ├── LDAU │ │ │ └── README.md │ │ ├── LDAUJ │ │ │ └── README.md │ │ ├── LDAUL │ │ │ └── README.md │ │ ├── LDAUPRINT │ │ │ └── README.md │ │ ├── LDAUTYPE │ │ │ └── README.md │ │ ├── LDAUU │ │ │ └── README.md │ │ ├── LEFG │ │ │ └── README.md │ │ ├── LEPSILON │ │ │ └── README.md │ │ ├── LMAXMIX │ │ │ └── README.md │ │ ├── LMAXTAU │ │ │ └── README.md │ │ ├── LORBIT │ │ │ └── README.md │ │ ├── LPEAD │ │ │ └── README.md │ │ ├── LREAL │ │ │ └── README.md │ │ ├── LRHFATM │ │ │ └── README.md │ │ ├── LVHAR │ │ │ └── README.md │ │ ├── LVTOT │ │ │ └── README.md │ │ ├── LWAVE │ │ │ └── README.md │ │ ├── MAGMOM │ │ │ └── README.md │ │ ├── METAGGA │ │ │ └── README.md │ │ ├── NBANDS │ │ │ └── README.md │ │ ├── NEDOS │ │ │ └── README.md │ │ ├── NELM │ │ │ └── README.md │ │ ├── NELMIN │ │ │ └── README.md │ │ ├── NGY │ │ │ └── README.md │ │ ├── NSW │ │ │ └── README.md │ │ ├── NWRITE │ │ │ └── README.md │ │ ├── POTIM │ │ │ └── README.md │ │ ├── PREC │ │ │ └── README.md │ │ ├── README.md │ │ ├── SIGMA │ │ │ └── README.md │ │ └── SYSTEM │ │ │ └── README.md │ ├── kpoints │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── actual_points │ │ │ ├── README.md │ │ │ ├── abc │ │ │ │ └── README.md │ │ │ └── weight │ │ │ │ └── README.md │ │ ├── comment │ │ │ └── README.md │ │ ├── coord_type │ │ │ └── README.md │ │ ├── generation_style │ │ │ └── README.md │ │ ├── genvec1 │ │ │ └── README.md │ │ ├── genvec2 │ │ │ └── README.md │ │ ├── genvec3 │ │ │ └── README.md │ │ ├── kpoints │ │ │ └── README.md │ │ ├── kpts_weights │ │ │ └── README.md │ │ ├── labels │ │ │ └── README.md │ │ ├── nkpoints │ │ │ └── README.md │ │ ├── shift │ │ │ └── README.md │ │ ├── tet_connections │ │ │ └── README.md │ │ ├── tet_number │ │ │ └── README.md │ │ ├── tet_weight │ │ │ └── README.md │ │ └── usershift │ │ │ └── README.md │ ├── lattice_rec │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ └── matrix │ │ │ └── README.md │ ├── nkpoints │ │ └── README.md │ ├── parameters │ │ ├── ADDGRID │ │ │ └── README.md │ │ ├── AEXX │ │ │ └── README.md │ │ ├── AGGAC │ │ │ └── README.md │ │ ├── AGGAX │ │ │ └── README.md │ │ ├── ALDAC │ │ │ └── README.md │ │ ├── ALDAX │ │ │ └── README.md │ │ ├── AMIN │ │ │ └── README.md │ │ ├── AMIX │ │ │ └── README.md │ │ ├── AMIX_MAG │ │ │ └── README.md │ │ ├── ANTIRES │ │ │ └── README.md │ │ ├── APACO │ │ │ └── README.md │ │ ├── AVECCONST │ │ │ └── README.md │ │ ├── BMIX │ │ │ └── README.md │ │ ├── BMIX_MAG │ │ │ └── README.md │ │ ├── CSHIFT │ │ │ └── README.md │ │ ├── DARWINR │ │ │ └── README.md │ │ ├── DARWINV │ │ │ └── README.md │ │ ├── DEG_THRESHOLD │ │ │ └── README.md │ │ ├── DEPER │ │ │ └── README.md │ │ ├── DFIELD │ │ │ └── README.md │ │ ├── DIM │ │ │ └── README.md │ │ ├── DIPOL │ │ │ └── README.md │ │ ├── EBREAK │ │ │ └── README.md │ │ ├── EDIFF │ │ │ └── README.md │ │ ├── EDIFFG │ │ │ └── README.md │ │ ├── EFERMI │ │ │ └── README.md │ │ ├── EFIELD │ │ │ └── README.md │ │ ├── EMAX │ │ │ └── README.md │ │ ├── EMIN │ │ │ └── README.md │ │ ├── ENAUG │ │ │ └── README.md │ │ ├── ENCUT4O │ │ │ └── README.md │ │ ├── ENCUTFOCK │ │ │ └── README.md │ │ ├── ENCUTGW │ │ │ └── README.md │ │ ├── ENCUTGWSOFT │ │ │ └── README.md │ │ ├── ENCUTLF │ │ │ └── README.md │ │ ├── ENINI │ │ │ └── README.md │ │ ├── ENMAX │ │ │ └── README.md │ │ ├── EPSILON │ │ │ └── README.md │ │ ├── EREF │ │ │ └── README.md │ │ ├── EVENONLY │ │ │ └── README.md │ │ ├── EVENONLYGW │ │ │ └── README.md │ │ ├── EXXOEP │ │ │ └── README.md │ │ ├── FOURORBIT │ │ │ └── README.md │ │ ├── GGA │ │ │ └── README.md │ │ ├── GGA_COMPAT │ │ │ └── README.md │ │ ├── HFALPHA │ │ │ └── README.md │ │ ├── HFSCREEN │ │ │ └── README.md │ │ ├── HFSCREENC │ │ │ └── README.md │ │ ├── IALGO │ │ │ └── README.md │ │ ├── IBRION │ │ │ └── README.md │ │ ├── IBSE │ │ │ └── README.md │ │ ├── ICHARG │ │ │ └── README.md │ │ ├── ICORELEVEL │ │ │ └── README.md │ │ ├── IDIOT │ │ │ └── README.md │ │ ├── IDIPOL │ │ │ └── README.md │ │ ├── IMIX │ │ │ └── README.md │ │ ├── INIMIX │ │ │ └── README.md │ │ ├── INIWAV │ │ │ └── README.md │ │ ├── IRESTART │ │ │ └── README.md │ │ ├── ISIF │ │ │ └── README.md │ │ ├── ISMEAR │ │ │ └── README.md │ │ ├── ISPECIAL │ │ │ └── README.md │ │ ├── ISPIN │ │ │ └── README.md │ │ ├── ISTART │ │ │ └── README.md │ │ ├── ISYM │ │ │ └── README.md │ │ ├── IWAVPR │ │ │ └── README.md │ │ ├── I_CONSTRAINED_M │ │ │ └── README.md │ │ ├── KBLOCK │ │ │ └── README.md │ │ ├── KGAMMA │ │ │ └── README.md │ │ ├── KINTER │ │ │ └── README.md │ │ ├── KPOINT │ │ │ └── README.md │ │ ├── KSPACING │ │ │ └── README.md │ │ ├── L2ORDER │ │ │ └── README.md │ │ ├── LADDER │ │ │ └── README.md │ │ ├── LAMBDA │ │ │ └── README.md │ │ ├── LASPH │ │ │ └── README.md │ │ ├── LASYNC │ │ │ └── README.md │ │ ├── LBERRY │ │ │ └── README.md │ │ ├── LCHARG │ │ │ └── README.md │ │ ├── LCHIMAG │ │ │ └── README.md │ │ ├── LCOMPAT │ │ │ └── README.md │ │ ├── LCORR │ │ │ └── README.md │ │ ├── LDAU │ │ │ └── README.md │ │ ├── LDAUJ │ │ │ └── README.md │ │ ├── LDAUL │ │ │ └── README.md │ │ ├── LDAUPRINT │ │ │ └── README.md │ │ ├── LDAUTYPE │ │ │ └── README.md │ │ ├── LDAUU │ │ │ └── README.md │ │ ├── LDIAG │ │ │ └── README.md │ │ ├── LDIPOL │ │ │ └── README.md │ │ ├── LDOWNSAMPLE │ │ │ └── README.md │ │ ├── LELF │ │ │ └── README.md │ │ ├── LEPSILON │ │ │ └── README.md │ │ ├── LFERMIGW │ │ │ └── README.md │ │ ├── LFOCKAEDFT │ │ │ └── README.md │ │ ├── LFXC │ │ │ └── README.md │ │ ├── LFXCEPS │ │ │ └── README.md │ │ ├── LFXHEG │ │ │ └── README.md │ │ ├── LGAUGE │ │ │ └── README.md │ │ ├── LGWLF │ │ │ └── README.md │ │ ├── LHARTREE │ │ │ └── README.md │ │ ├── LHFCALC │ │ │ └── README.md │ │ ├── LHFONE │ │ │ └── README.md │ │ ├── LIP │ │ │ └── README.md │ │ ├── LMAGBLOCH │ │ │ └── README.md │ │ ├── LMAXFOCK │ │ │ └── README.md │ │ ├── LMAXMIX │ │ │ └── README.md │ │ ├── LMAXMP2 │ │ │ └── README.md │ │ ├── LMAXPAW │ │ │ └── README.md │ │ ├── LMETAGGA │ │ │ └── README.md │ │ ├── LMODELHF │ │ │ └── README.md │ │ ├── LMONO │ │ │ └── README.md │ │ ├── LMP2LT │ │ │ └── README.md │ │ ├── LMUSIC │ │ │ └── README.md │ │ ├── LNABLA │ │ │ └── README.md │ │ ├── LNICSALL │ │ │ └── README.md │ │ ├── LNONCOLLINEAR │ │ │ └── README.md │ │ ├── LOPTICS │ │ │ └── README.md │ │ ├── LORBIT │ │ │ └── README.md │ │ ├── LORBITALREAL │ │ │ └── README.md │ │ ├── LPARD │ │ │ └── README.md │ │ ├── LPLANE │ │ │ └── README.md │ │ ├── LREAL │ │ │ └── README.md │ │ ├── LREAL_COMPAT │ │ │ └── README.md │ │ ├── LRHFCALC │ │ │ └── README.md │ │ ├── LRPA │ │ │ └── README.md │ │ ├── LRPAFORCE │ │ │ └── README.md │ │ ├── LSCAAWARE │ │ │ └── README.md │ │ ├── LSCALAPACK │ │ │ └── README.md │ │ ├── LSCALU │ │ │ └── README.md │ │ ├── LSINGLES │ │ │ └── README.md │ │ ├── LSORBIT │ │ │ └── README.md │ │ ├── LSPECTRAL │ │ │ └── README.md │ │ ├── LSPECTRALGW │ │ │ └── README.md │ │ ├── LSPIRAL │ │ │ └── README.md │ │ ├── LSUBROT │ │ │ └── README.md │ │ ├── LSYMGRAD │ │ │ └── README.md │ │ ├── LTCTE │ │ │ └── README.md │ │ ├── LTETE │ │ │ └── README.md │ │ ├── LTHOMAS │ │ │ └── README.md │ │ ├── LTRIPLET │ │ │ └── README.md │ │ ├── LUSEW │ │ │ └── README.md │ │ ├── LUSE_VDW │ │ │ └── README.md │ │ ├── LVEL │ │ │ └── README.md │ │ ├── LVHAR │ │ │ └── README.md │ │ ├── LVTOT │ │ │ └── README.md │ │ ├── LWAVE │ │ │ └── README.md │ │ ├── LZEROZ │ │ │ └── README.md │ │ ├── MAGATOM │ │ │ └── README.md │ │ ├── MAGDIPOL │ │ │ └── README.md │ │ ├── MAGMOM │ │ │ └── README.md │ │ ├── MAGPOS │ │ │ └── README.md │ │ ├── MAXMEM │ │ │ └── README.md │ │ ├── MAXMIX │ │ │ └── README.md │ │ ├── MCALPHA │ │ │ └── README.md │ │ ├── MDALGO │ │ │ └── README.md │ │ ├── MIXFIRST │ │ │ └── README.md │ │ ├── MIXPRE │ │ │ └── README.md │ │ ├── MODEL_ALPHA │ │ │ └── README.md │ │ ├── MODEL_EPS0 │ │ │ └── README.md │ │ ├── MODEL_GW │ │ │ └── README.md │ │ ├── MREMOVE │ │ │ └── README.md │ │ ├── NATURALO │ │ │ └── README.md │ │ ├── NBANDS │ │ │ └── README.md │ │ ├── NBANDSGW │ │ │ └── README.md │ │ ├── NBANDSGWLOW │ │ │ └── README.md │ │ ├── NBANDSLF │ │ │ └── README.md │ │ ├── NBANDSO │ │ │ └── README.md │ │ ├── NBANDSV │ │ │ └── README.md │ │ ├── NBLK │ │ │ └── README.md │ │ ├── NBLOCK │ │ │ └── README.md │ │ ├── NEDOS │ │ │ └── README.md │ │ ├── NELECT │ │ │ └── README.md │ │ ├── NELM │ │ │ └── README.md │ │ ├── NELMDL │ │ │ └── README.md │ │ ├── NELMHF │ │ │ └── README.md │ │ ├── NELMIN │ │ │ └── README.md │ │ ├── NFREE │ │ │ └── README.md │ │ ├── NGX │ │ │ └── README.md │ │ ├── NGXF │ │ │ └── README.md │ │ ├── NGY │ │ │ └── README.md │ │ ├── NGYF │ │ │ └── README.md │ │ ├── NGZ │ │ │ └── README.md │ │ ├── NGZF │ │ │ └── README.md │ │ ├── NKREDLFX │ │ │ └── README.md │ │ ├── NKREDLFY │ │ │ └── README.md │ │ ├── NKREDLFZ │ │ │ └── README.md │ │ ├── NKREDX │ │ │ └── README.md │ │ ├── NKREDY │ │ │ └── README.md │ │ ├── NKREDZ │ │ │ └── README.md │ │ ├── NLSPLINE │ │ │ └── README.md │ │ ├── NMAXFOCKAE │ │ │ └── README.md │ │ ├── NMIN │ │ │ └── README.md │ │ ├── NOMEGA │ │ │ └── README.md │ │ ├── NOMEGAR │ │ │ └── README.md │ │ ├── NPACO │ │ │ └── README.md │ │ ├── NPAR │ │ │ └── README.md │ │ ├── NREBOOT │ │ │ └── README.md │ │ ├── NRMM │ │ │ └── README.md │ │ ├── NSIM │ │ │ └── README.md │ │ ├── NSW │ │ │ └── README.md │ │ ├── NUCIND │ │ │ └── README.md │ │ ├── NUPDOWN │ │ │ └── README.md │ │ ├── NWRITE │ │ │ └── README.md │ │ ├── ODDONLY │ │ │ └── README.md │ │ ├── ODDONLYGW │ │ │ └── README.md │ │ ├── OFIELD_A │ │ │ └── README.md │ │ ├── OFIELD_K │ │ │ └── README.md │ │ ├── OFIELD_KAPPA │ │ │ └── README.md │ │ ├── OFIELD_Q6_FAR │ │ │ └── README.md │ │ ├── OFIELD_Q6_NEAR │ │ │ └── README.md │ │ ├── OMEGAGRID │ │ │ └── README.md │ │ ├── OMEGAMAX │ │ │ └── README.md │ │ ├── OMEGAMIN │ │ │ └── README.md │ │ ├── OMEGAPAR │ │ │ └── README.md │ │ ├── OMEGATL │ │ │ └── README.md │ │ ├── ORBITALMAG │ │ │ └── README.md │ │ ├── PARAM1 │ │ │ └── README.md │ │ ├── PARAM2 │ │ │ └── README.md │ │ ├── PARAM3 │ │ │ └── README.md │ │ ├── POMASS │ │ │ └── README.md │ │ ├── POTIM │ │ │ └── README.md │ │ ├── PREC │ │ │ └── README.md │ │ ├── PRECFOCK │ │ │ └── README.md │ │ ├── PSTRESS │ │ │ └── README.md │ │ ├── QSPIRAL │ │ │ └── README.md │ │ ├── README.md │ │ ├── ROPT │ │ │ └── README.md │ │ ├── RTIME │ │ │ └── README.md │ │ ├── RWIGS │ │ │ └── README.md │ │ ├── SAXIS │ │ │ └── README.md │ │ ├── SCALEE │ │ │ └── README.md │ │ ├── SCISSOR │ │ │ └── README.md │ │ ├── SELFENERGY │ │ │ └── README.md │ │ ├── SHIFTRED │ │ │ └── README.md │ │ ├── SIGMA │ │ │ └── README.md │ │ ├── SMASS │ │ │ └── README.md │ │ ├── STM │ │ │ └── README.md │ │ ├── SYMPREC │ │ │ └── README.md │ │ ├── SYSTEM │ │ │ └── README.md │ │ ├── TAUPAR │ │ │ └── README.md │ │ ├── TEBEG │ │ │ └── README.md │ │ ├── TEEND │ │ │ └── README.md │ │ ├── TELESCOPE │ │ │ └── README.md │ │ ├── TIME │ │ │ └── README.md │ │ ├── TURBO │ │ │ └── README.md │ │ ├── VOSKOWN │ │ │ └── README.md │ │ ├── WC │ │ │ └── README.md │ │ ├── WEIMIN │ │ │ └── README.md │ │ ├── WPLASMAI │ │ │ └── README.md │ │ └── Zab_VDW │ │ │ └── README.md │ ├── potcar │ │ └── README.md │ ├── potcar_spec │ │ ├── README.md │ │ ├── hash │ │ │ └── README.md │ │ └── titel │ │ │ └── README.md │ ├── potcar_type │ │ └── README.md │ └── structure │ │ ├── @class │ │ └── README.md │ │ ├── @module │ │ └── README.md │ │ ├── README.md │ │ ├── charge │ │ └── README.md │ │ ├── lattice │ │ ├── README.md │ │ ├── a │ │ │ └── README.md │ │ ├── alpha │ │ │ └── README.md │ │ ├── b │ │ │ └── README.md │ │ ├── beta │ │ │ └── README.md │ │ ├── c │ │ │ └── README.md │ │ ├── gamma │ │ │ └── README.md │ │ ├── matrix │ │ │ └── README.md │ │ └── volume │ │ │ └── README.md │ │ └── sites │ │ ├── README.md │ │ ├── abc │ │ └── README.md │ │ ├── label │ │ └── README.md │ │ ├── species │ │ ├── README.md │ │ ├── element │ │ │ └── README.md │ │ └── occu │ │ │ └── README.md │ │ └── xyz │ │ └── README.md ├── is_hubbard │ └── README.md ├── nelements │ └── README.md ├── nsites │ └── README.md ├── output │ ├── README.md │ ├── bandgap │ │ └── README.md │ ├── cbm │ │ └── README.md │ ├── direct_gap │ │ └── README.md │ ├── efermi │ │ └── README.md │ ├── energy │ │ └── README.md │ ├── energy_per_atom │ │ └── README.md │ ├── epsilon_ionic │ │ └── README.md │ ├── epsilon_static │ │ └── README.md │ ├── epsilon_static_wolfe │ │ └── README.md │ ├── force_constants │ │ └── README.md │ ├── ionic_steps │ │ ├── README.md │ │ ├── e_0_energy │ │ │ └── README.md │ │ ├── e_fr_energy │ │ │ └── README.md │ │ ├── e_wo_entrp │ │ │ └── README.md │ │ ├── electronic_steps │ │ │ ├── README.md │ │ │ ├── XCdc │ │ │ │ └── README.md │ │ │ ├── alphaZ │ │ │ │ └── README.md │ │ │ ├── atom │ │ │ │ └── README.md │ │ │ ├── bandstr │ │ │ │ └── README.md │ │ │ ├── e_0_energy │ │ │ │ └── README.md │ │ │ ├── e_fr_energy │ │ │ │ └── README.md │ │ │ ├── e_wo_entrp │ │ │ │ └── README.md │ │ │ ├── eentropy │ │ │ │ └── README.md │ │ │ ├── ewald │ │ │ │ └── README.md │ │ │ ├── hartreedc │ │ │ │ └── README.md │ │ │ ├── pawaedc │ │ │ │ └── README.md │ │ │ └── pawpsdc │ │ │ │ └── README.md │ │ ├── epsilon │ │ │ └── README.md │ │ ├── epsilon_ion │ │ │ └── README.md │ │ ├── epsilon_rpa │ │ │ └── README.md │ │ ├── forces │ │ │ └── README.md │ │ ├── stress │ │ │ └── README.md │ │ └── structure │ │ │ ├── @class │ │ │ └── README.md │ │ │ ├── @module │ │ │ └── README.md │ │ │ ├── README.md │ │ │ ├── charge │ │ │ └── README.md │ │ │ ├── lattice │ │ │ ├── README.md │ │ │ ├── a │ │ │ │ └── README.md │ │ │ ├── alpha │ │ │ │ └── README.md │ │ │ ├── b │ │ │ │ └── README.md │ │ │ ├── beta │ │ │ │ └── README.md │ │ │ ├── c │ │ │ │ └── README.md │ │ │ ├── gamma │ │ │ │ └── README.md │ │ │ ├── matrix │ │ │ │ └── README.md │ │ │ └── volume │ │ │ │ └── README.md │ │ │ └── sites │ │ │ ├── README.md │ │ │ ├── abc │ │ │ └── README.md │ │ │ ├── label │ │ │ └── README.md │ │ │ ├── species │ │ │ ├── README.md │ │ │ ├── element │ │ │ │ └── README.md │ │ │ └── occu │ │ │ │ └── README.md │ │ │ └── xyz │ │ │ └── README.md │ ├── is_gap_direct │ │ └── README.md │ ├── is_metal │ │ └── README.md │ ├── locpot │ │ ├── 0 │ │ │ └── README.md │ │ ├── 1 │ │ │ └── README.md │ │ ├── 2 │ │ │ └── README.md │ │ └── README.md │ ├── normalmode_eigenvals │ │ └── README.md │ ├── normalmode_eigenvecs │ │ └── README.md │ ├── outcar │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── born │ │ │ └── README.md │ │ ├── born_ion │ │ │ └── README.md │ │ ├── charge │ │ │ ├── README.md │ │ │ ├── d │ │ │ │ └── README.md │ │ │ ├── p │ │ │ │ └── README.md │ │ │ ├── s │ │ │ │ └── README.md │ │ │ └── tot │ │ │ │ └── README.md │ │ ├── dielectric_ionic_tensor │ │ │ └── README.md │ │ ├── dielectric_tensor │ │ │ └── README.md │ │ ├── drift │ │ │ └── README.md │ │ ├── efermi │ │ │ └── README.md │ │ ├── electrostatic_potential │ │ │ └── README.md │ │ ├── internal_strain_tensor │ │ │ └── README.md │ │ ├── is_stopped │ │ │ └── README.md │ │ ├── magnetization │ │ │ ├── README.md │ │ │ ├── d │ │ │ │ └── README.md │ │ │ ├── p │ │ │ │ └── README.md │ │ │ ├── s │ │ │ │ └── README.md │ │ │ └── tot │ │ │ │ └── README.md │ │ ├── nelect │ │ │ └── README.md │ │ ├── ngf │ │ │ └── README.md │ │ ├── piezo_ionic_tensor │ │ │ └── README.md │ │ ├── piezo_tensor │ │ │ └── README.md │ │ ├── sampling_radii │ │ │ └── README.md │ │ └── total_magnetization │ │ │ └── README.md │ ├── structure │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── charge │ │ │ └── README.md │ │ ├── lattice │ │ │ ├── README.md │ │ │ ├── a │ │ │ │ └── README.md │ │ │ ├── alpha │ │ │ │ └── README.md │ │ │ ├── b │ │ │ │ └── README.md │ │ │ ├── beta │ │ │ │ └── README.md │ │ │ ├── c │ │ │ │ └── README.md │ │ │ ├── gamma │ │ │ │ └── README.md │ │ │ ├── matrix │ │ │ │ └── README.md │ │ │ └── volume │ │ │ │ └── README.md │ │ └── sites │ │ │ ├── README.md │ │ │ ├── abc │ │ │ └── README.md │ │ │ ├── label │ │ │ └── README.md │ │ │ ├── species │ │ │ ├── README.md │ │ │ ├── element │ │ │ │ └── README.md │ │ │ └── occu │ │ │ │ └── README.md │ │ │ └── xyz │ │ │ └── README.md │ └── vbm │ │ └── README.md ├── output_file_paths │ ├── README.md │ ├── aeccar0 │ │ └── README.md │ ├── aeccar1 │ │ └── README.md │ ├── aeccar2 │ │ └── README.md │ ├── chgcar │ │ └── README.md │ ├── locpot │ │ └── README.md │ ├── procar │ │ └── README.md │ └── wavecar │ │ └── README.md ├── run_type │ └── README.md ├── task │ ├── README.md │ ├── name │ │ └── README.md │ └── type │ │ └── README.md └── vasp_version │ └── README.md ├── chemsys └── README.md ├── completed_at └── README.md ├── composition_reduced ├── Co │ └── README.md ├── Cr │ └── README.md ├── F │ └── README.md ├── Ge │ └── README.md ├── K │ └── README.md ├── Li │ └── README.md ├── O │ └── README.md ├── Os │ └── README.md ├── README.md ├── Sn │ └── README.md └── Zr │ └── README.md ├── composition_unit_cell ├── Co │ └── README.md ├── Cr │ └── README.md ├── F │ └── README.md ├── Ge │ └── README.md ├── K │ └── README.md ├── Li │ └── README.md ├── O │ └── README.md ├── Os │ └── README.md ├── README.md ├── Sn │ └── README.md └── Zr │ └── README.md ├── custodian ├── README.md ├── corrections │ └── README.md └── job │ ├── @class │ └── README.md │ ├── @module │ └── README.md │ ├── README.md │ ├── auto_gamma │ └── README.md │ ├── auto_npar │ └── README.md │ ├── backup │ └── README.md │ ├── default_vasp_input_set │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── config_dict │ │ ├── INCAR │ │ │ ├── ALGO │ │ │ │ └── README.md │ │ │ ├── EDIFF │ │ │ │ └── README.md │ │ │ ├── ENCUT │ │ │ │ └── README.md │ │ │ ├── IBRION │ │ │ │ └── README.md │ │ │ ├── ICHARG │ │ │ │ └── README.md │ │ │ ├── ISIF │ │ │ │ └── README.md │ │ │ ├── ISMEAR │ │ │ │ └── README.md │ │ │ ├── ISPIN │ │ │ │ └── README.md │ │ │ ├── LDAU │ │ │ │ └── README.md │ │ │ ├── LDAUJ │ │ │ │ ├── F │ │ │ │ │ ├── Ag │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Co │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cr │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cu │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Fe │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mo │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Nb │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ni │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── README.md │ │ │ │ │ ├── Re │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── V │ │ │ │ │ │ └── README.md │ │ │ │ │ └── W │ │ │ │ │ │ └── README.md │ │ │ │ ├── O │ │ │ │ │ ├── Ag │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Co │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cr │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cu │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Fe │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mo │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Nb │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ni │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── README.md │ │ │ │ │ ├── Re │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── V │ │ │ │ │ │ └── README.md │ │ │ │ │ └── W │ │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ └── S │ │ │ │ │ ├── Fe │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ └── README.md │ │ │ │ │ └── README.md │ │ │ ├── LDAUL │ │ │ │ ├── F │ │ │ │ │ ├── Ag │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Co │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cr │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cu │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Fe │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mo │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Nb │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ni │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── README.md │ │ │ │ │ ├── Re │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── V │ │ │ │ │ │ └── README.md │ │ │ │ │ └── W │ │ │ │ │ │ └── README.md │ │ │ │ ├── O │ │ │ │ │ ├── Ag │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Co │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cr │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cu │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Fe │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mo │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Nb │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ni │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── README.md │ │ │ │ │ ├── Re │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── V │ │ │ │ │ │ └── README.md │ │ │ │ │ └── W │ │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ └── S │ │ │ │ │ ├── Fe │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ └── README.md │ │ │ │ │ └── README.md │ │ │ ├── LDAUTYPE │ │ │ │ └── README.md │ │ │ ├── LDAUU │ │ │ │ ├── F │ │ │ │ │ ├── Ag │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Co │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cr │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cu │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Fe │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mo │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Nb │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ni │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── README.md │ │ │ │ │ ├── Re │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── V │ │ │ │ │ │ └── README.md │ │ │ │ │ └── W │ │ │ │ │ │ └── README.md │ │ │ │ ├── O │ │ │ │ │ ├── Ag │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Co │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cr │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Cu │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Fe │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mo │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Nb │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ni │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── README.md │ │ │ │ │ ├── Re │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── Ta │ │ │ │ │ │ └── README.md │ │ │ │ │ ├── V │ │ │ │ │ │ └── README.md │ │ │ │ │ └── W │ │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ └── S │ │ │ │ │ ├── Fe │ │ │ │ │ └── README.md │ │ │ │ │ ├── Mn │ │ │ │ │ └── README.md │ │ │ │ │ └── README.md │ │ │ ├── LORBIT │ │ │ │ └── README.md │ │ │ ├── LREAL │ │ │ │ └── README.md │ │ │ ├── LWAVE │ │ │ │ └── README.md │ │ │ ├── MAGMOM │ │ │ │ ├── Co │ │ │ │ │ └── README.md │ │ │ │ ├── Co3+ │ │ │ │ │ └── README.md │ │ │ │ ├── Co4+ │ │ │ │ │ └── README.md │ │ │ │ ├── Cr │ │ │ │ │ └── README.md │ │ │ │ ├── Fe │ │ │ │ │ └── README.md │ │ │ │ ├── Fe2+ │ │ │ │ │ └── README.md │ │ │ │ ├── Fe3+ │ │ │ │ │ └── README.md │ │ │ │ ├── Fe4+ │ │ │ │ │ └── README.md │ │ │ │ ├── Mn │ │ │ │ │ └── README.md │ │ │ │ ├── Mn2+ │ │ │ │ │ └── README.md │ │ │ │ ├── Mn3+ │ │ │ │ │ └── README.md │ │ │ │ ├── Mn4+ │ │ │ │ │ └── README.md │ │ │ │ ├── Mo │ │ │ │ │ └── README.md │ │ │ │ ├── Ni │ │ │ │ │ └── README.md │ │ │ │ ├── Ni3+ │ │ │ │ │ └── README.md │ │ │ │ ├── Ni4+ │ │ │ │ │ └── README.md │ │ │ │ ├── README.md │ │ │ │ ├── Ta │ │ │ │ │ └── README.md │ │ │ │ ├── V │ │ │ │ │ └── README.md │ │ │ │ └── W │ │ │ │ │ └── README.md │ │ │ ├── NELM │ │ │ │ └── README.md │ │ │ ├── NELMIN │ │ │ │ └── README.md │ │ │ ├── NPAR │ │ │ │ └── README.md │ │ │ ├── NSW │ │ │ │ └── README.md │ │ │ ├── PREC │ │ │ │ └── README.md │ │ │ ├── README.md │ │ │ └── SIGMA │ │ │ │ └── README.md │ │ ├── KPOINTS │ │ │ ├── README.md │ │ │ └── grid_density │ │ │ │ └── README.md │ │ ├── POTCAR │ │ │ ├── Ac │ │ │ │ └── README.md │ │ │ ├── Ag │ │ │ │ └── README.md │ │ │ ├── Al │ │ │ │ └── README.md │ │ │ ├── Ar │ │ │ │ └── README.md │ │ │ ├── As │ │ │ │ └── README.md │ │ │ ├── Au │ │ │ │ └── README.md │ │ │ ├── B │ │ │ │ └── README.md │ │ │ ├── Ba │ │ │ │ └── README.md │ │ │ ├── Be │ │ │ │ └── README.md │ │ │ ├── Bi │ │ │ │ └── README.md │ │ │ ├── Br │ │ │ │ └── README.md │ │ │ ├── C │ │ │ │ └── README.md │ │ │ ├── Ca │ │ │ │ └── README.md │ │ │ ├── Cd │ │ │ │ └── README.md │ │ │ ├── Ce │ │ │ │ └── README.md │ │ │ ├── Cl │ │ │ │ └── README.md │ │ │ ├── Co │ │ │ │ └── README.md │ │ │ ├── Cr │ │ │ │ └── README.md │ │ │ ├── Cs │ │ │ │ └── README.md │ │ │ ├── Cu │ │ │ │ └── README.md │ │ │ ├── Dy │ │ │ │ └── README.md │ │ │ ├── Er │ │ │ │ └── README.md │ │ │ ├── Eu │ │ │ │ └── README.md │ │ │ ├── F │ │ │ │ └── README.md │ │ │ ├── Fe │ │ │ │ └── README.md │ │ │ ├── Ga │ │ │ │ └── README.md │ │ │ ├── Gd │ │ │ │ └── README.md │ │ │ ├── Ge │ │ │ │ └── README.md │ │ │ ├── H │ │ │ │ └── README.md │ │ │ ├── He │ │ │ │ └── README.md │ │ │ ├── Hf │ │ │ │ └── README.md │ │ │ ├── Hg │ │ │ │ └── README.md │ │ │ ├── Ho │ │ │ │ └── README.md │ │ │ ├── I │ │ │ │ └── README.md │ │ │ ├── In │ │ │ │ └── README.md │ │ │ ├── Ir │ │ │ │ └── README.md │ │ │ ├── K │ │ │ │ └── README.md │ │ │ ├── Kr │ │ │ │ └── README.md │ │ │ ├── La │ │ │ │ └── README.md │ │ │ ├── Li │ │ │ │ └── README.md │ │ │ ├── Lu │ │ │ │ └── README.md │ │ │ ├── Mg │ │ │ │ └── README.md │ │ │ ├── Mn │ │ │ │ └── README.md │ │ │ ├── Mo │ │ │ │ └── README.md │ │ │ ├── N │ │ │ │ └── README.md │ │ │ ├── Na │ │ │ │ └── README.md │ │ │ ├── Nb │ │ │ │ └── README.md │ │ │ ├── Nd │ │ │ │ └── README.md │ │ │ ├── Ne │ │ │ │ └── README.md │ │ │ ├── Ni │ │ │ │ └── README.md │ │ │ ├── Np │ │ │ │ └── README.md │ │ │ ├── O │ │ │ │ └── README.md │ │ │ ├── Os │ │ │ │ └── README.md │ │ │ ├── P │ │ │ │ └── README.md │ │ │ ├── Pa │ │ │ │ └── README.md │ │ │ ├── Pb │ │ │ │ └── README.md │ │ │ ├── Pd │ │ │ │ └── README.md │ │ │ ├── Pm │ │ │ │ └── README.md │ │ │ ├── Pr │ │ │ │ └── README.md │ │ │ ├── Pt │ │ │ │ └── README.md │ │ │ ├── Pu │ │ │ │ └── README.md │ │ │ ├── README.md │ │ │ ├── Rb │ │ │ │ └── README.md │ │ │ ├── Re │ │ │ │ └── README.md │ │ │ ├── Rh │ │ │ │ └── README.md │ │ │ ├── Ru │ │ │ │ └── README.md │ │ │ ├── S │ │ │ │ └── README.md │ │ │ ├── Sb │ │ │ │ └── README.md │ │ │ ├── Sc │ │ │ │ └── README.md │ │ │ ├── Se │ │ │ │ └── README.md │ │ │ ├── Si │ │ │ │ └── README.md │ │ │ ├── Sm │ │ │ │ └── README.md │ │ │ ├── Sn │ │ │ │ └── README.md │ │ │ ├── Sr │ │ │ │ └── README.md │ │ │ ├── Ta │ │ │ │ └── README.md │ │ │ ├── Tb │ │ │ │ └── README.md │ │ │ ├── Tc │ │ │ │ └── README.md │ │ │ ├── Te │ │ │ │ └── README.md │ │ │ ├── Th │ │ │ │ └── README.md │ │ │ ├── Ti │ │ │ │ └── README.md │ │ │ ├── Tl │ │ │ │ └── README.md │ │ │ ├── Tm │ │ │ │ └── README.md │ │ │ ├── U │ │ │ │ └── README.md │ │ │ ├── V │ │ │ │ └── README.md │ │ │ ├── W │ │ │ │ └── README.md │ │ │ ├── Xe │ │ │ │ └── README.md │ │ │ ├── Y │ │ │ │ └── README.md │ │ │ ├── Yb │ │ │ │ └── README.md │ │ │ ├── Zn │ │ │ │ └── README.md │ │ │ └── Zr │ │ │ │ └── README.md │ │ └── README.md │ ├── constrain_total_magmom │ │ └── README.md │ ├── hubbard_off │ │ └── README.md │ ├── name │ │ └── README.md │ ├── potcar_functional │ │ └── README.md │ └── sort_structure │ │ └── README.md │ ├── final │ └── README.md │ ├── gamma_vasp_cmd │ └── README.md │ ├── gzipped │ └── README.md │ ├── output_file │ └── README.md │ ├── settings_override │ └── README.md │ ├── suffix │ └── README.md │ └── vasp_cmd │ └── README.md ├── dir_name └── README.md ├── elements └── README.md ├── formula_anonymous └── README.md ├── formula_pretty └── README.md ├── formula_reduced_abc └── README.md ├── input ├── README.md ├── hubbards │ ├── Co │ │ └── README.md │ ├── Cr │ │ └── README.md │ ├── Li │ │ └── README.md │ ├── O │ │ └── README.md │ ├── README.md │ └── Sn │ │ └── README.md ├── incar │ ├── ADDGRID │ │ └── README.md │ ├── ALGO │ │ └── README.md │ ├── EDIFF │ │ └── README.md │ ├── EFIELD_PEAD │ │ └── README.md │ ├── ENCUT │ │ └── README.md │ ├── IBRION │ │ └── README.md │ ├── ICHARG │ │ └── README.md │ ├── ISIF │ │ └── README.md │ ├── ISMEAR │ │ └── README.md │ ├── ISPIN │ │ └── README.md │ ├── ISTART │ │ └── README.md │ ├── ISYM │ │ └── README.md │ ├── KPOINT_BSE │ │ └── README.md │ ├── LAECHG │ │ └── README.md │ ├── LASPH │ │ └── README.md │ ├── LCALCEPS │ │ └── README.md │ ├── LCALCPOL │ │ └── README.md │ ├── LCHARG │ │ └── README.md │ ├── LDAU │ │ └── README.md │ ├── LDAUJ │ │ └── README.md │ ├── LDAUL │ │ └── README.md │ ├── LDAUPRINT │ │ └── README.md │ ├── LDAUTYPE │ │ └── README.md │ ├── LDAUU │ │ └── README.md │ ├── LEFG │ │ └── README.md │ ├── LEPSILON │ │ └── README.md │ ├── LMAXMIX │ │ └── README.md │ ├── LMAXTAU │ │ └── README.md │ ├── LORBIT │ │ └── README.md │ ├── LPEAD │ │ └── README.md │ ├── LREAL │ │ └── README.md │ ├── LRHFATM │ │ └── README.md │ ├── LVHAR │ │ └── README.md │ ├── LVTOT │ │ └── README.md │ ├── LWAVE │ │ └── README.md │ ├── MAGMOM │ │ └── README.md │ ├── METAGGA │ │ └── README.md │ ├── NBANDS │ │ └── README.md │ ├── NEDOS │ │ └── README.md │ ├── NELM │ │ └── README.md │ ├── NELMIN │ │ └── README.md │ ├── NGY │ │ └── README.md │ ├── NSW │ │ └── README.md │ ├── NWRITE │ │ └── README.md │ ├── POTIM │ │ └── README.md │ ├── PREC │ │ └── README.md │ ├── README.md │ ├── SIGMA │ │ └── README.md │ ├── SYMPREC │ │ └── README.md │ └── SYSTEM │ │ └── README.md ├── is_hubbard │ └── README.md ├── is_lasph │ └── README.md ├── parameters │ ├── ADDGRID │ │ └── README.md │ ├── AEXX │ │ └── README.md │ ├── AGGAC │ │ └── README.md │ ├── AGGAX │ │ └── README.md │ ├── ALDAC │ │ └── README.md │ ├── ALDAX │ │ └── README.md │ ├── AMIN │ │ └── README.md │ ├── AMIX │ │ └── README.md │ ├── AMIX_MAG │ │ └── README.md │ ├── ANTIRES │ │ └── README.md │ ├── APACO │ │ └── README.md │ ├── AVECCONST │ │ └── README.md │ ├── BMIX │ │ └── README.md │ ├── BMIX_MAG │ │ └── README.md │ ├── CSHIFT │ │ └── README.md │ ├── DARWINR │ │ └── README.md │ ├── DARWINV │ │ └── README.md │ ├── DEG_THRESHOLD │ │ └── README.md │ ├── DEPER │ │ └── README.md │ ├── DFIELD │ │ └── README.md │ ├── DIM │ │ └── README.md │ ├── DIPOL │ │ └── README.md │ ├── EBREAK │ │ └── README.md │ ├── EDIFF │ │ └── README.md │ ├── EDIFFG │ │ └── README.md │ ├── EFERMI │ │ └── README.md │ ├── EFIELD │ │ └── README.md │ ├── EMAX │ │ └── README.md │ ├── EMIN │ │ └── README.md │ ├── ENAUG │ │ └── README.md │ ├── ENCUT4O │ │ └── README.md │ ├── ENCUTFOCK │ │ └── README.md │ ├── ENCUTGW │ │ └── README.md │ ├── ENCUTGWSOFT │ │ └── README.md │ ├── ENCUTLF │ │ └── README.md │ ├── ENINI │ │ └── README.md │ ├── ENMAX │ │ └── README.md │ ├── EPSILON │ │ └── README.md │ ├── EREF │ │ └── README.md │ ├── EVENONLY │ │ └── README.md │ ├── EVENONLYGW │ │ └── README.md │ ├── EXXOEP │ │ └── README.md │ ├── FOURORBIT │ │ └── README.md │ ├── GGA │ │ └── README.md │ ├── GGA_COMPAT │ │ └── README.md │ ├── HFALPHA │ │ └── README.md │ ├── HFSCREEN │ │ └── README.md │ ├── HFSCREENC │ │ └── README.md │ ├── IALGO │ │ └── README.md │ ├── IBRION │ │ └── README.md │ ├── IBSE │ │ └── README.md │ ├── ICHARG │ │ └── README.md │ ├── ICORELEVEL │ │ └── README.md │ ├── IDIOT │ │ └── README.md │ ├── IDIPOL │ │ └── README.md │ ├── IMIX │ │ └── README.md │ ├── INIMIX │ │ └── README.md │ ├── INIWAV │ │ └── README.md │ ├── IRESTART │ │ └── README.md │ ├── ISIF │ │ └── README.md │ ├── ISMEAR │ │ └── README.md │ ├── ISPECIAL │ │ └── README.md │ ├── ISPIN │ │ └── README.md │ ├── ISTART │ │ └── README.md │ ├── ISYM │ │ └── README.md │ ├── IWAVPR │ │ └── README.md │ ├── I_CONSTRAINED_M │ │ └── README.md │ ├── KBLOCK │ │ └── README.md │ ├── KGAMMA │ │ └── README.md │ ├── KINTER │ │ └── README.md │ ├── KPOINT │ │ └── README.md │ ├── KSPACING │ │ └── README.md │ ├── L2ORDER │ │ └── README.md │ ├── LADDER │ │ └── README.md │ ├── LAMBDA │ │ └── README.md │ ├── LASPH │ │ └── README.md │ ├── LASYNC │ │ └── README.md │ ├── LBERRY │ │ └── README.md │ ├── LCHARG │ │ └── README.md │ ├── LCHIMAG │ │ └── README.md │ ├── LCOMPAT │ │ └── README.md │ ├── LCORR │ │ └── README.md │ ├── LDAU │ │ └── README.md │ ├── LDAUJ │ │ └── README.md │ ├── LDAUL │ │ └── README.md │ ├── LDAUPRINT │ │ └── README.md │ ├── LDAUTYPE │ │ └── README.md │ ├── LDAUU │ │ └── README.md │ ├── LDIAG │ │ └── README.md │ ├── LDIPOL │ │ └── README.md │ ├── LDOWNSAMPLE │ │ └── README.md │ ├── LELF │ │ └── README.md │ ├── LEPSILON │ │ └── README.md │ ├── LFERMIGW │ │ └── README.md │ ├── LFOCKAEDFT │ │ └── README.md │ ├── LFXC │ │ └── README.md │ ├── LFXCEPS │ │ └── README.md │ ├── LFXHEG │ │ └── README.md │ ├── LGAUGE │ │ └── README.md │ ├── LGWLF │ │ └── README.md │ ├── LHARTREE │ │ └── README.md │ ├── LHFCALC │ │ └── README.md │ ├── LHFONE │ │ └── README.md │ ├── LIP │ │ └── README.md │ ├── LMAGBLOCH │ │ └── README.md │ ├── LMAXFOCK │ │ └── README.md │ ├── LMAXMIX │ │ └── README.md │ ├── LMAXMP2 │ │ └── README.md │ ├── LMAXPAW │ │ └── README.md │ ├── LMETAGGA │ │ └── README.md │ ├── LMODELHF │ │ └── README.md │ ├── LMONO │ │ └── README.md │ ├── LMP2LT │ │ └── README.md │ ├── LMUSIC │ │ └── README.md │ ├── LNABLA │ │ └── README.md │ ├── LNICSALL │ │ └── README.md │ ├── LNONCOLLINEAR │ │ └── README.md │ ├── LOPTICS │ │ └── README.md │ ├── LORBIT │ │ └── README.md │ ├── LORBITALREAL │ │ └── README.md │ ├── LPARD │ │ └── README.md │ ├── LPLANE │ │ └── README.md │ ├── LREAL │ │ └── README.md │ ├── LREAL_COMPAT │ │ └── README.md │ ├── LRHFCALC │ │ └── README.md │ ├── LRPA │ │ └── README.md │ ├── LRPAFORCE │ │ └── README.md │ ├── LSCAAWARE │ │ └── README.md │ ├── LSCALAPACK │ │ └── README.md │ ├── LSCALU │ │ └── README.md │ ├── LSINGLES │ │ └── README.md │ ├── LSORBIT │ │ └── README.md │ ├── LSPECTRAL │ │ └── README.md │ ├── LSPECTRALGW │ │ └── README.md │ ├── LSPIRAL │ │ └── README.md │ ├── LSUBROT │ │ └── README.md │ ├── LSYMGRAD │ │ └── README.md │ ├── LTCTE │ │ └── README.md │ ├── LTETE │ │ └── README.md │ ├── LTHOMAS │ │ └── README.md │ ├── LTRIPLET │ │ └── README.md │ ├── LUSEW │ │ └── README.md │ ├── LUSE_VDW │ │ └── README.md │ ├── LVEL │ │ └── README.md │ ├── LVHAR │ │ └── README.md │ ├── LVTOT │ │ └── README.md │ ├── LWAVE │ │ └── README.md │ ├── LZEROZ │ │ └── README.md │ ├── MAGATOM │ │ └── README.md │ ├── MAGDIPOL │ │ └── README.md │ ├── MAGMOM │ │ └── README.md │ ├── MAGPOS │ │ └── README.md │ ├── MAXMEM │ │ └── README.md │ ├── MAXMIX │ │ └── README.md │ ├── MCALPHA │ │ └── README.md │ ├── MDALGO │ │ └── README.md │ ├── MIXFIRST │ │ └── README.md │ ├── MIXPRE │ │ └── README.md │ ├── MODEL_ALPHA │ │ └── README.md │ ├── MODEL_EPS0 │ │ └── README.md │ ├── MODEL_GW │ │ └── README.md │ ├── MREMOVE │ │ └── README.md │ ├── NATURALO │ │ └── README.md │ ├── NBANDS │ │ └── README.md │ ├── NBANDSGW │ │ └── README.md │ ├── NBANDSGWLOW │ │ └── README.md │ ├── NBANDSLF │ │ └── README.md │ ├── NBANDSO │ │ └── README.md │ ├── NBANDSV │ │ └── README.md │ ├── NBLK │ │ └── README.md │ ├── NBLOCK │ │ └── README.md │ ├── NEDOS │ │ └── README.md │ ├── NELECT │ │ └── README.md │ ├── NELM │ │ └── README.md │ ├── NELMDL │ │ └── README.md │ ├── NELMHF │ │ └── README.md │ ├── NELMIN │ │ └── README.md │ ├── NFREE │ │ └── README.md │ ├── NGX │ │ └── README.md │ ├── NGXF │ │ └── README.md │ ├── NGY │ │ └── README.md │ ├── NGYF │ │ └── README.md │ ├── NGZ │ │ └── README.md │ ├── NGZF │ │ └── README.md │ ├── NKREDLFX │ │ └── README.md │ ├── NKREDLFY │ │ └── README.md │ ├── NKREDLFZ │ │ └── README.md │ ├── NKREDX │ │ └── README.md │ ├── NKREDY │ │ └── README.md │ ├── NKREDZ │ │ └── README.md │ ├── NLSPLINE │ │ └── README.md │ ├── NMAXFOCKAE │ │ └── README.md │ ├── NMIN │ │ └── README.md │ ├── NOMEGA │ │ └── README.md │ ├── NOMEGAR │ │ └── README.md │ ├── NPACO │ │ └── README.md │ ├── NPAR │ │ └── README.md │ ├── NREBOOT │ │ └── README.md │ ├── NRMM │ │ └── README.md │ ├── NSIM │ │ └── README.md │ ├── NSW │ │ └── README.md │ ├── NUCIND │ │ └── README.md │ ├── NUPDOWN │ │ └── README.md │ ├── NWRITE │ │ └── README.md │ ├── ODDONLY │ │ └── README.md │ ├── ODDONLYGW │ │ └── README.md │ ├── OFIELD_A │ │ └── README.md │ ├── OFIELD_K │ │ └── README.md │ ├── OFIELD_KAPPA │ │ └── README.md │ ├── OFIELD_Q6_FAR │ │ └── README.md │ ├── OFIELD_Q6_NEAR │ │ └── README.md │ ├── OMEGAGRID │ │ └── README.md │ ├── OMEGAMAX │ │ └── README.md │ ├── OMEGAMIN │ │ └── README.md │ ├── OMEGAPAR │ │ └── README.md │ ├── OMEGATL │ │ └── README.md │ ├── ORBITALMAG │ │ └── README.md │ ├── PARAM1 │ │ └── README.md │ ├── PARAM2 │ │ └── README.md │ ├── PARAM3 │ │ └── README.md │ ├── POMASS │ │ └── README.md │ ├── POTIM │ │ └── README.md │ ├── PREC │ │ └── README.md │ ├── PRECFOCK │ │ └── README.md │ ├── PSTRESS │ │ └── README.md │ ├── QSPIRAL │ │ └── README.md │ ├── README.md │ ├── ROPT │ │ └── README.md │ ├── RTIME │ │ └── README.md │ ├── RWIGS │ │ └── README.md │ ├── SAXIS │ │ └── README.md │ ├── SCALEE │ │ └── README.md │ ├── SCISSOR │ │ └── README.md │ ├── SELFENERGY │ │ └── README.md │ ├── SHIFTRED │ │ └── README.md │ ├── SIGMA │ │ └── README.md │ ├── SMASS │ │ └── README.md │ ├── STM │ │ └── README.md │ ├── SYMPREC │ │ └── README.md │ ├── SYSTEM │ │ └── README.md │ ├── TAUPAR │ │ └── README.md │ ├── TEBEG │ │ └── README.md │ ├── TEEND │ │ └── README.md │ ├── TELESCOPE │ │ └── README.md │ ├── TIME │ │ └── README.md │ ├── TURBO │ │ └── README.md │ ├── VOSKOWN │ │ └── README.md │ ├── WC │ │ └── README.md │ ├── WEIMIN │ │ └── README.md │ ├── WPLASMAI │ │ └── README.md │ └── Zab_VDW │ │ └── README.md ├── potcar_spec │ ├── README.md │ ├── hash │ │ └── README.md │ └── titel │ │ └── README.md ├── pseudo_potential │ ├── README.md │ ├── functional │ │ └── README.md │ ├── labels │ │ └── README.md │ └── pot_type │ │ └── README.md ├── structure │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── charge │ │ └── README.md │ ├── lattice │ │ ├── README.md │ │ ├── a │ │ │ └── README.md │ │ ├── alpha │ │ │ └── README.md │ │ ├── b │ │ │ └── README.md │ │ ├── beta │ │ │ └── README.md │ │ ├── c │ │ │ └── README.md │ │ ├── gamma │ │ │ └── README.md │ │ ├── matrix │ │ │ └── README.md │ │ └── volume │ │ │ └── README.md │ └── sites │ │ ├── README.md │ │ ├── abc │ │ └── README.md │ │ ├── label │ │ └── README.md │ │ ├── species │ │ ├── README.md │ │ ├── element │ │ │ └── README.md │ │ └── occu │ │ │ └── README.md │ │ └── xyz │ │ └── README.md └── xc_override │ └── README.md ├── last_updated ├── $date │ └── README.md └── README.md ├── nelements └── README.md ├── nsites └── README.md ├── orig_inputs ├── README.md ├── incar │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── ADDGRID │ │ └── README.md │ ├── ALGO │ │ └── README.md │ ├── EDIFF │ │ └── README.md │ ├── EFIELD_PEAD │ │ └── README.md │ ├── ENCUT │ │ └── README.md │ ├── IBRION │ │ └── README.md │ ├── ICHARG │ │ └── README.md │ ├── ISIF │ │ └── README.md │ ├── ISMEAR │ │ └── README.md │ ├── ISPIN │ │ └── README.md │ ├── ISTART │ │ └── README.md │ ├── ISYM │ │ └── README.md │ ├── KPAR │ │ └── README.md │ ├── LAECHG │ │ └── README.md │ ├── LASPH │ │ └── README.md │ ├── LCALCEPS │ │ └── README.md │ ├── LCALCPOL │ │ └── README.md │ ├── LCHARG │ │ └── README.md │ ├── LDAU │ │ └── README.md │ ├── LDAUJ │ │ └── README.md │ ├── LDAUL │ │ └── README.md │ ├── LDAUPRINT │ │ └── README.md │ ├── LDAUTYPE │ │ └── README.md │ ├── LDAUU │ │ └── README.md │ ├── LEFG │ │ └── README.md │ ├── LEPSILON │ │ └── README.md │ ├── LMAXMIX │ │ └── README.md │ ├── LMAXTAU │ │ └── README.md │ ├── LORBIT │ │ └── README.md │ ├── LPEAD │ │ └── README.md │ ├── LREAL │ │ └── README.md │ ├── LRHFATM │ │ └── README.md │ ├── LVHAR │ │ └── README.md │ ├── LVTOT │ │ └── README.md │ ├── LWAVE │ │ └── README.md │ ├── MAGMOM │ │ └── README.md │ ├── METAGGA │ │ └── README.md │ ├── NBANDS │ │ └── README.md │ ├── NEDOS │ │ └── README.md │ ├── NELM │ │ └── README.md │ ├── NELMIN │ │ └── README.md │ ├── NGY │ │ └── README.md │ ├── NPAR │ │ └── README.md │ ├── NSW │ │ └── README.md │ ├── NWRITE │ │ └── README.md │ ├── POTIM │ │ └── README.md │ ├── PREC │ │ └── README.md │ ├── README.md │ ├── SIGMA │ │ └── README.md │ └── SYSTEM │ │ └── README.md ├── kpoints │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── comment │ │ └── README.md │ ├── coord_type │ │ └── README.md │ ├── generation_style │ │ └── README.md │ ├── kpoints │ │ └── README.md │ ├── kpts_weights │ │ └── README.md │ ├── labels │ │ └── README.md │ ├── nkpoints │ │ └── README.md │ ├── tet_connections │ │ └── README.md │ ├── tet_number │ │ └── README.md │ ├── tet_weight │ │ └── README.md │ └── usershift │ │ └── README.md ├── poscar │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── comment │ │ └── README.md │ ├── predictor_corrector │ │ └── README.md │ ├── selective_dynamics │ │ └── README.md │ ├── structure │ │ ├── @class │ │ │ └── README.md │ │ ├── @module │ │ │ └── README.md │ │ ├── README.md │ │ ├── charge │ │ │ └── README.md │ │ ├── lattice │ │ │ ├── README.md │ │ │ ├── a │ │ │ │ └── README.md │ │ │ ├── alpha │ │ │ │ └── README.md │ │ │ ├── b │ │ │ │ └── README.md │ │ │ ├── beta │ │ │ │ └── README.md │ │ │ ├── c │ │ │ │ └── README.md │ │ │ ├── gamma │ │ │ │ └── README.md │ │ │ ├── matrix │ │ │ │ └── README.md │ │ │ └── volume │ │ │ │ └── README.md │ │ └── sites │ │ │ ├── README.md │ │ │ ├── abc │ │ │ └── README.md │ │ │ ├── label │ │ │ └── README.md │ │ │ ├── properties │ │ │ ├── README.md │ │ │ └── velocities │ │ │ │ └── README.md │ │ │ ├── species │ │ │ ├── README.md │ │ │ ├── element │ │ │ │ └── README.md │ │ │ └── occu │ │ │ │ └── README.md │ │ │ └── xyz │ │ │ └── README.md │ ├── true_names │ │ └── README.md │ └── velocities │ │ └── README.md └── potcar │ ├── @class │ └── README.md │ ├── @module │ └── README.md │ ├── README.md │ ├── functional │ └── README.md │ └── symbols │ └── README.md ├── output ├── README.md ├── bandgap │ └── README.md ├── cbm │ └── README.md ├── density │ └── README.md ├── direct_gap │ └── README.md ├── energy │ └── README.md ├── energy_per_atom │ └── README.md ├── epsilon_ionic │ └── README.md ├── epsilon_static │ └── README.md ├── epsilon_static_wolfe │ └── README.md ├── forces │ └── README.md ├── is_gap_direct │ └── README.md ├── is_metal │ └── README.md ├── piezo_ionic_tensor │ └── README.md ├── piezo_tensor │ └── README.md ├── spacegroup │ ├── README.md │ ├── crystal_system │ │ └── README.md │ ├── hall │ │ └── README.md │ ├── number │ │ └── README.md │ ├── point_group │ │ └── README.md │ ├── source │ │ └── README.md │ └── symbol │ │ └── README.md ├── stress │ └── README.md ├── structure │ ├── @class │ │ └── README.md │ ├── @module │ │ └── README.md │ ├── README.md │ ├── charge │ │ └── README.md │ ├── lattice │ │ ├── README.md │ │ ├── a │ │ │ └── README.md │ │ ├── alpha │ │ │ └── README.md │ │ ├── b │ │ │ └── README.md │ │ ├── beta │ │ │ └── README.md │ │ ├── c │ │ │ └── README.md │ │ ├── gamma │ │ │ └── README.md │ │ ├── matrix │ │ │ └── README.md │ │ └── volume │ │ │ └── README.md │ └── sites │ │ ├── README.md │ │ ├── abc │ │ └── README.md │ │ ├── label │ │ └── README.md │ │ ├── properties │ │ ├── README.md │ │ └── magmom │ │ │ └── README.md │ │ ├── species │ │ ├── README.md │ │ ├── element │ │ │ └── README.md │ │ └── occu │ │ │ └── README.md │ │ └── xyz │ │ └── README.md └── vbm │ └── README.md ├── run_stats ├── README.md ├── overall │ ├── Elapsed time (sec) │ │ └── README.md │ ├── README.md │ ├── System time (sec) │ │ └── README.md │ ├── Total CPU time used (sec) │ │ └── README.md │ └── User time (sec) │ │ └── README.md ├── relax1 │ ├── Average memory used (kb) │ │ └── README.md │ ├── Elapsed time (sec) │ │ └── README.md │ ├── Maximum memory used (kb) │ │ └── README.md │ ├── README.md │ ├── System time (sec) │ │ └── README.md │ ├── Total CPU time used (sec) │ │ └── README.md │ ├── User time (sec) │ │ └── README.md │ └── cores │ │ └── README.md ├── relax2 │ ├── Average memory used (kb) │ │ └── README.md │ ├── Elapsed time (sec) │ │ └── README.md │ ├── Maximum memory used (kb) │ │ └── README.md │ ├── README.md │ ├── System time (sec) │ │ └── README.md │ ├── Total CPU time used (sec) │ │ └── README.md │ ├── User time (sec) │ │ └── README.md │ └── cores │ │ └── README.md └── standard │ ├── Average memory used (kb) │ └── README.md │ ├── Elapsed time (sec) │ └── README.md │ ├── Maximum memory used (kb) │ └── README.md │ ├── README.md │ ├── System time (sec) │ └── README.md │ ├── Total CPU time used (sec) │ └── README.md │ ├── User time (sec) │ └── README.md │ └── cores │ └── README.md ├── schema ├── README.md ├── code │ └── README.md └── version │ └── README.md ├── state └── README.md ├── tags └── README.md ├── task_id └── README.md ├── task_type └── README.md └── transformations └── README.md /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/LICENSE 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``` 8 | 9 | -------------------------------------------------------------------------------- /materials/blessed_tasks/GGA Static/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "mp-1062254" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/blessed_tasks/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/blessed_tasks/README.md -------------------------------------------------------------------------------- /materials/bond_valence/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/bond_valence/README.md -------------------------------------------------------------------------------- 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| 5 | ```json 6 | 10.881819700769668 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/diel/poly_electronic/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/diel/poly_electronic/README.md -------------------------------------------------------------------------------- /materials/diel/poly_total/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/diel/poly_total/README.md -------------------------------------------------------------------------------- /materials/doi/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "10.17188/1193780" 7 | ``` 8 | 9 | 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/materials/elasticity_third_order/calculations/output/energy/README.md: -------------------------------------------------------------------------------- 1 | ## Example response in JSON 2 | 3 | ```json 4 | -9.41192232 5 | ``` 6 | 7 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/calculations/type/README.md: -------------------------------------------------------------------------------- 1 | ## Example response in JSON 2 | 3 | ```json 4 | "explicit" 5 | ``` 6 | 7 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/input_structure/charge/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/magnetic_type/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Non-magnetic" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/optimization_input/xc_override/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/optimized_structure/charge/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/spacegroup/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "P3_121" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/state/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "warning" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/elasticity_third_order/y_mod/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 36682179259.0 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/elements/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/elements/README.md -------------------------------------------------------------------------------- /materials/encut/README.md: -------------------------------------------------------------------------------- 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/materials/input/kpoints/@class/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Kpoints" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/input/kpoints/@module/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "pymatgen.io.vasp.inputs" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/input/kpoints/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/input/kpoints/README.md -------------------------------------------------------------------------------- /materials/input/kpoints/comment/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Automatic kpoint scheme" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/input/kpoints/coord_type/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /materials/input/kpoints/kpoints/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/input/kpoints/kpoints/README.md -------------------------------------------------------------------------------- /materials/input/kpoints/kpts_weights/README.md: -------------------------------------------------------------------------------- 1 | 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https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/input/potcar_spec/README.md -------------------------------------------------------------------------------- /materials/input/potcar_spec/titel/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "PAW_PBE Te 08Apr2002" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/is_compatible/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/is_compatible/README.md -------------------------------------------------------------------------------- /materials/is_hubbard/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/is_hubbard/README.md 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1.433766129581865 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/piezo/v_max/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/piezo/v_max/README.md -------------------------------------------------------------------------------- /materials/pretty_formula/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/pretty_formula/README.md -------------------------------------------------------------------------------- /materials/pseudo_potential/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/pseudo_potential/README.md 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/materials/snl/@class/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "StructureNL" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl/@module/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "pymatgen.util.provenance" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/README.md -------------------------------------------------------------------------------- /materials/snl/about/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/about/README.md -------------------------------------------------------------------------------- /materials/snl/about/_db_ids/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/about/_db_ids/README.md -------------------------------------------------------------------------------- /materials/snl/about/_tags/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/about/_tags/README.md -------------------------------------------------------------------------------- /materials/snl/about/authors/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/about/authors/README.md -------------------------------------------------------------------------------- /materials/snl/about/authors/name/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Materials Project" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl/about/created_at/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "2017-07-18 08:28:45.409455" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl/about/history/README.md: -------------------------------------------------------------------------------- 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/materials/snl/lattice/a/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 4.51237418 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl/lattice/alpha/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/lattice/alpha/README.md -------------------------------------------------------------------------------- /materials/snl/lattice/b/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 4.512374178907963 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl/lattice/beta/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/lattice/beta/README.md -------------------------------------------------------------------------------- /materials/snl/lattice/c/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 5.95989883 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl/lattice/gamma/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/lattice/gamma/README.md -------------------------------------------------------------------------------- /materials/snl/lattice/matrix/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl/lattice/matrix/README.md 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response in JSON 4 | 5 | ```json 6 | "pymatgen.util.provenance" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/snl_final/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl_final/README.md -------------------------------------------------------------------------------- /materials/snl_final/about/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl_final/about/README.md -------------------------------------------------------------------------------- /materials/snl_final/about/_db_ids/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/snl_final/about/_db_ids/README.md 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https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/spacegroup/README.md -------------------------------------------------------------------------------- /materials/spacegroup/hall/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "P 31 2\"" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/spacegroup/number/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/spacegroup/number/README.md -------------------------------------------------------------------------------- /materials/spacegroup/point_group/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/spacegroup/point_group/README.md 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-------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "pymatgen.core.structure" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/structure/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/structure/README.md -------------------------------------------------------------------------------- /materials/structure/charge/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /materials/structure/lattice/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/structure/lattice/README.md 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/materials/structure/lattice/beta/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/structure/lattice/beta/README.md -------------------------------------------------------------------------------- /materials/structure/lattice/c/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 5.95989883 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/structure/lattice/gamma/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/structure/lattice/gamma/README.md -------------------------------------------------------------------------------- /materials/structure/lattice/matrix/README.md: 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https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/xrd/Cu/README.md -------------------------------------------------------------------------------- /materials/xrd/Cu/created_at/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "2019-02-13T04:44:14.096298" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /materials/xrd/Cu/meta/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/xrd/Cu/meta/README.md -------------------------------------------------------------------------------- /materials/xrd/Cu/pattern/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/xrd/Cu/pattern/README.md 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/materials/xrd/Fe/meta/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/xrd/Fe/meta/README.md -------------------------------------------------------------------------------- /materials/xrd/Fe/pattern/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/xrd/Fe/pattern/README.md -------------------------------------------------------------------------------- /materials/xrd/Fe/wavelength/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/materials/xrd/Fe/wavelength/README.md -------------------------------------------------------------------------------- /materials/xrd/Mo/README.md: 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-------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 1541115567742 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/_bt/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/_bt/README.md -------------------------------------------------------------------------------- /tasks/analysis/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/analysis/README.md -------------------------------------------------------------------------------- /tasks/analysis/delta_volume/README.md: -------------------------------------------------------------------------------- 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/tasks/calcs_reversed/dos_fs_id/$oid/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "59e83f42a60cbe63f000d970" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/dos_fs_id/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/calcs_reversed/dos_fs_id/README.md -------------------------------------------------------------------------------- /tasks/calcs_reversed/elements/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/calcs_reversed/elements/README.md -------------------------------------------------------------------------------- /tasks/calcs_reversed/formula_pretty/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Li(CoO2)4" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/formula_reduced_abc/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Co4 Li1 O8" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/hubbards/Co/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/calcs_reversed/hubbards/Co/README.md -------------------------------------------------------------------------------- /tasks/calcs_reversed/hubbards/Li/README.md: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Lattice" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/input/parameters/MODEL_EPS0/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 5.96308251 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/input/parameters/PREC/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "accura" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/input/parameters/SYSTEM/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "unknown system" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/input/potcar/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/calcs_reversed/input/potcar/README.md -------------------------------------------------------------------------------- /tasks/calcs_reversed/input/structure/@class/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Structure" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/input/structure/charge/README.md: -------------------------------------------------------------------------------- 1 | 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/tasks/calcs_reversed/output/energy/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | -73.44583279 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output/energy_per_atom/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | -5.649679445384615 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output/ionic_steps/structure/charge/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output/locpot/README.md: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- /tasks/calcs_reversed/output/structure/@class/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Structure" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output/structure/charge/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output/vbm/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/calcs_reversed/output/vbm/README.md -------------------------------------------------------------------------------- /tasks/calcs_reversed/output_file_paths/aeccar0/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "AECCAR0.gz" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output_file_paths/aeccar1/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "AECCAR1.gz" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output_file_paths/aeccar2/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "AECCAR2.gz" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output_file_paths/chgcar/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "CHGCAR.gz" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output_file_paths/locpot/README.md: -------------------------------------------------------------------------------- 1 | ## Example response in JSON 2 | 3 | ```json 4 | "LOCPOT.gz" 5 | ``` 6 | 7 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/output_file_paths/procar/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "PROCAR.gz" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/calcs_reversed/run_type/README.md: -------------------------------------------------------------------------------- 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https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/LVEL/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/LVHAR/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/LVHAR/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/LVTOT/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/LVTOT/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/LWAVE/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/LWAVE/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/LZEROZ/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/LZEROZ/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MAGATOM/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MAGATOM/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MAGDIPOL/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MAGDIPOL/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MAGMOM/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MAGMOM/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MAGPOS/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MAGPOS/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MAXMEM/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MAXMEM/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MAXMIX/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MAXMIX/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MCALPHA/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MCALPHA/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MDALGO/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MDALGO/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MIXFIRST/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MIXFIRST/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MIXPRE/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MIXPRE/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MODEL_EPS0/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 5.96308251 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/parameters/MODEL_GW/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MODEL_GW/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/MREMOVE/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/MREMOVE/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/NATURALO/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/NATURALO/README.md 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/tasks/input/parameters/NELMIN/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/NELMIN/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/NFREE/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/NFREE/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/NGX/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/NGX/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/NGXF/README.md: 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https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/NGZ/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/NGZF/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/NGZF/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/NKREDLFX/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/NKREDLFX/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/NKREDLFY/README.md: -------------------------------------------------------------------------------- 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https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/OMEGATL/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/PARAM1/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/PARAM1/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/PARAM2/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/PARAM2/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/PARAM3/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/PARAM3/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/POMASS/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/POMASS/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/POTIM/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/POTIM/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/PREC/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "accura" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/parameters/PRECFOCK/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/PRECFOCK/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/PSTRESS/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/PSTRESS/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/QSPIRAL/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/QSPIRAL/README.md 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/tasks/input/parameters/RWIGS/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/RWIGS/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/SAXIS/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/SAXIS/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/SCALEE/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/SCALEE/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/SCISSOR/README.md: 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1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "unknown system" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/parameters/TAUPAR/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/TAUPAR/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/TEBEG/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/TEBEG/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/TEEND/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/TEEND/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/TIME/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/TIME/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/TURBO/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/TURBO/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/VOSKOWN/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/VOSKOWN/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/WC/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/WC/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/WEIMIN/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/WEIMIN/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/WPLASMAI/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/WPLASMAI/README.md -------------------------------------------------------------------------------- /tasks/input/parameters/Zab_VDW/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/parameters/Zab_VDW/README.md -------------------------------------------------------------------------------- /tasks/input/potcar_spec/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/potcar_spec/README.md -------------------------------------------------------------------------------- /tasks/input/potcar_spec/titel/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "PAW_PBE Li_sv 23Jan2001" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/pseudo_potential/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/pseudo_potential/README.md -------------------------------------------------------------------------------- /tasks/input/structure/@class/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Structure" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/@module/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "pymatgen.core.structure" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/structure/README.md -------------------------------------------------------------------------------- /tasks/input/structure/charge/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tasks/input/structure/lattice/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/structure/lattice/README.md -------------------------------------------------------------------------------- /tasks/input/structure/lattice/a/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 5.635943140736074 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/lattice/alpha/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 60.9163766226761 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/lattice/b/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 5.635943140736074 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/lattice/beta/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 60.9163766226761 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/lattice/c/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 5.635943352402683 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/lattice/gamma/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 60.91638010680891 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/lattice/volume/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 129.2001211459429 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/input/structure/sites/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/structure/sites/README.md -------------------------------------------------------------------------------- /tasks/input/structure/sites/abc/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/structure/sites/abc/README.md -------------------------------------------------------------------------------- /tasks/input/structure/sites/xyz/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/input/structure/sites/xyz/README.md 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https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/nelements/README.md -------------------------------------------------------------------------------- /tasks/nsites/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/nsites/README.md -------------------------------------------------------------------------------- /tasks/orig_inputs/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/orig_inputs/README.md -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/@class/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/orig_inputs/incar/@class/README.md -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/@module/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "pymatgen.io.vasp.inputs" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/ADDGRID/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/orig_inputs/incar/ADDGRID/README.md -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/ALGO/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "Normal" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/EDIFF/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/orig_inputs/incar/EDIFF/README.md -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/ENCUT/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/orig_inputs/incar/ENCUT/README.md -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/IBRION/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/orig_inputs/incar/IBRION/README.md -------------------------------------------------------------------------------- /tasks/orig_inputs/incar/ICHARG/README.md: 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2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "trigonal" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/output/spacegroup/hall/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "-R 3 2\"" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/output/spacegroup/number/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/output/spacegroup/number/README.md -------------------------------------------------------------------------------- /tasks/output/spacegroup/source/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "spglib" 7 | ``` 8 | 9 | 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/tasks/output/structure/@module/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | "pymatgen.core.structure" 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/output/structure/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/output/structure/README.md -------------------------------------------------------------------------------- /tasks/output/structure/charge/README.md: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tasks/output/structure/lattice/README.md: -------------------------------------------------------------------------------- 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| ## Example response in JSON 4 | 5 | ```json 6 | 6355.627 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/run_stats/relax1/User time (sec)/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 6350.845 7 | ``` 8 | 9 | -------------------------------------------------------------------------------- /tasks/run_stats/relax1/cores/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/materialsproject/mapidoc/HEAD/tasks/run_stats/relax1/cores/README.md -------------------------------------------------------------------------------- /tasks/run_stats/relax2/Elapsed time (sec)/README.md: -------------------------------------------------------------------------------- 1 | 2 | 3 | ## Example response in JSON 4 | 5 | ```json 6 | 2318.879 7 | ``` 8 | 9 | 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