Datasets:

colabfit
/

Fe_nanoparticles_PRB_2023

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	nperiodic_dimensions int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
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PO_5175074750997936050486143	5175074750997936050486143856833500035712362084194277298447336708181603799294968092229450019814494967503850287053602603258813484962403325196263352279684483	2025-04-17T17:45:49	DS_5h3810yhu4wj_0	1	VASP	DFT-PBE	-680.732922	[ [ 0.10106387, -0.2046798, 0.34795886 ], [ -0.11176721, -0.33737542, -0.03607622 ], [ 0.14869898, 0.25294212, 0.10188596 ], [ -0.32321717, -0.49180352, -0.21563634 ], [ 0.61409487, -0.67787262, -0.34185385 ], [ -0.05466746, 0.015...	[ [ 0.0000029644864196290195, -6.04651143491944e-8, 1.678820253914382e-7 ], [ -6.04651143491944e-8, 0.0000028536724294400117, -6.523938921867402e-8 ], [ 1.678820253914382e-7, -6.523938921867402e-8, 0.0000028890305725732775 ] ]	false	null	null	null	null	null	0.98253	0.523403	null	CO_1224357532962983196534071	12243575329629831965340716300984079464446862612477962814496220177282370457582472357657818493618299451264319991398299708613300967385020365666534448529326870	1445270709958811392694894019322498180751572937155454917823172733517923324913737835352969092527069533587685221505077262190222819003955714791063130687099046	[ [ 21.80313041, 0, 0 ], [ 0, 20.762095170000002, 0 ], [ 0, 0, 22.148907279999996 ] ]	[ [ 13.08041811, 14.32085073, 12.7280184 ], [ 13.7889418, 14.23389285, 9.89359772 ], [ 8.81038487, 7.45190898, 8.45027503 ], [ 8.21369075, 9.06376863, 10.24850339 ], [ 6.49350921, 14.32807282, 12.61359028 ], [ 9.20276338, 10.94135...	[ true, true, true ]	Fe93	Fe	A	[ "Fe" ]	[ 1 ]	[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, ...	93	1	3	[ 1, 1, 1 ]	[ "convex_hull__90" ]	null	data/MD/9010/MD_1256387280388494510979010.json	null	null	null	{"binding_energy_EAM_Mendelev": -3.477427405894166, "binding_energy_Finnis-Sinclair": -3.654101965443614, "binding_energy_GAP_Dragoni": 0.8700306548503249, "binding_energy_our_GAP": -3.8104346539330836, "energy_EAM_Mendelev": -323.4007487481574, "energy_Finnis-Sinclair": -339.8314827862561, "energy_GAP_Dragoni": -321772.25450839894, "energy_our_GAP": -678.0821479622832, "input": {"ediff": 1e-06, "encut": {"value": 400, "units": "eV"}, "ispin": 2}, "magnetic_moments": [2.813, 2.986, 2.698, 2.367, 2.976, 2.75, 2.698, 2.374, 2.397, 2.367, 2.836, 2.845, 2.917, 2.812, 2.917, 2.836, 2.976, 2.897, 2.869, 2.881, 2.997, 2.897, 2.384, 2.997, 2.745, 2.786, 2.877, 2.917, 2.384, 2.496, 2.997, 2.384, 2.786, 2.698, 2.597, 2.881, 2.881, 2.343, 2.703, 2.997, 2.811, 2.842, 2.905, 2.812, 2.745, 2.97, 2.986, 2.786, 2.343, 2.976, 2.374, 2.997, 2.917, 2.842, 2.845, 2.881, 2.897, 2.97, 2.698, 2.813, 2.897, 2.899, 2.786, 2.976, 2.343, 2.976, 2.397, 2.917, 2.343, 2.496, 2.97, 2.597, 2.741, 2.905, 2.976, 2.877, 2.905, 2.703, 2.812, 2.374, 2.883, 2.883, 2.374, 2.384, 2.813, 2.367, 2.869, 2.899, 2.997, 2.813, 2.367, 2.97, 2.905], "hash": "12563872803884945109790100397191589163540409600969254364986623287667781402880079818941944732152739993554623277936220250487028778491853035686827142761918914", "id": "MD_1256387280388494510979010"}

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Cite this dataset
Jana, R., and Caro, M. A. Fe nanoparticles PRB 2023. ColabFit, 2023. https://doi.org/10.60732/20ba88af

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Dataset Name

Fe nanoparticles PRB 2023

Description

This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A wide range of cell parameters, as well as rattled structures, bcc-fcc and bcc-hcp transitional structures, surface slabs cleaved from relaxed bulk structures, nanoparticles and liquid configurations are included. The energy, forces and virials for the atomic structures were computed at the DFT level of theory using VASP with the PBE functional and standard PAW pseudopotentials for Fe (with 8 valence electrons, 4s^23d^6). The kinetic energy cutoff for plane waves was set to 400 eV and the energy threshold for convergence was 10-7 eV. All the DFT calculations were carried out with spin polarization.

Dataset authors

Richard Jana, Miguel A. Caro

Publication

https://doi.org/10.1103/PhysRevB.107.245421

Original data link

https://doi.org/10.5281/zenodo.7632315

License

CC-BY-4.0

Number of unique molecular configurations

198

Number of atoms

20097

Elements included

Properties included

energy, atomic forces, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

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1.28 MB

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