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JARVIS-DFT

3D-materials curated data

The dataset contains metadata for JARVIS-DFT data for 3D materials. Property keys include: 'jid', 'atoms', 'formation_energy_peratom', 'optb88vdw_bandgap', 'elastic_tensor','effective_masses_300K', 'kpoint_length_unit', 'encut','optb88vdw_total_energy', 'mbj_bandgap', 'epsx', 'mepsx', 'epsy','mepsy', 'epsz', 'mepsz', 'kpoints_array', 'bulk_modulus_kv', 'shear_modulus_gv', 'modes', 'magmom_outcar','magmom_oszicar', 'icsd', 'spillage', 'slme', 'dfpt_piezo_max_eij','dfpt_piezo_max_dij', 'dfpt_piezo_max_dielectric','dfpt_piezo_max_dielectric_electronic', 'dfpt_piezo_max_dielectric_ionic', 'max_ir_mode', 'min_ir_mode', 'n-Seebeck', 'p-Seebeck', 'exfoliation_energy', 'n-powerfact', 'p-powerfact', 'ehull', 'dfpt_piezo_max_dielectric_ioonic'.

2D-materials curated data

The dataset contains metadata for JARVIS-DFT data for 2D materials. Similar properties as 3D materials.

SCF Optimization input/output files

The dataset contains raw input/output files during geometric optmization of crystals. Files included are: POSCAR, INCAR, vasprun.xml, KPOINTS, OSZICAR. Similar files are provided for dataset below.

Optoelectronic data

The dataset contains raw input/output files for bandgap, DOS, frequency dependent dielctric function of crystals using OptB88vdW functional.

OptB88vdW optoelectronic calculation files

The dataset contains raw input/output files for bandgap, DOS and frequency dependent dielctric function of crystals using TBmBJ potential.

TBmBJ optoelectronic calculation files

The dataset contains raw input/output files for bandgap, DOS and frequency dependent dielctric function of crystals using TBmBJ potential.

Finite Difference Elastic Constants Input/Output files

The dataset contains raw input/output files for finite difference based elastic constant and gamma-point phonon calculations.

DFPT raw input/output files

The dataset contains raw input/output files for DFPT based gamma-point phonon and piezoelectric, dielectric calculations.

Computational scanning tunneling microscopy images

The dataset contains STM images for 2D materials.

Wannier Tight-binding Hamiltonians

The dataset contains STM Wannier tight binding Hamiltonians for 3D and 2D materials.

JARVIS-FF

Elastic constants data

The dataset contains elastic constants of materials with several potentials.

Surface and vacancy-formation energies data

The dataset contains vacancy formation energy of materials with several potentials.

JARVIS-ML

JARVIS-CFID descriptors datasets for JARVIS-DFT, MP, OQMD, QM9, AFLOW

The dataset contains CFID descriptor of materials with several properties.

Data-driven Discovery of 3D and 2D Thermoelectric Materials

The dataset contains thermoelectric properties of 3D and 2D materials