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Cite this dataset
Špaček, O., Supalová, L., Mach, J., Nezval, D., Šikola, T., and Bartošík, M. Graphene Field Effect Transistor Urea Sensor. ColabFit, 2026. https://doi.org/None
Cite this dataset
Špaček, O., Supalová, L., Mach, J., Nezval, D., Šikola, T., and Bartošík, M. Graphene Field Effect Transistor Urea Sensor. ColabFit, 2026. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_bgu331li4n73_0
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Dataset Name
Graphene Field Effect Transistor Urea Sensor
Description
DFT-optimized structures and total energies of graphene interacting with urea and water molecules, supporting a combined experimental and first-principles study of a graphene field-effect-transistor (FET) sensor for the detection of urea in water. The configurations span graphene with one or more urea/water molecules in various adsorption geometries. Calculations used VASP with the optB86b-vdW exchange-correlation functional (GGA=MK, LUSE_VDW, PARAM1=0.1234, PARAM2=1.0), a 900 eV plane-wave cutoff, Gaussian smearing (SIGMA=0.01 eV), and a 3x3x1 Monkhorst-Pack k-point mesh. The relaxed geometries (CONTCAR) were not archived, so each input geometry (POSCAR) is paired with the energy of the first ionic step from OSZICAR - the single-point energy of that geometry.
Dataset authors
Ondřej Špaček, Linda Supalová, Jindřich Mach, David Nezval, Tomáš Šikola, Miroslav Bartošík
Publication
https://doi.org/10.1016/j.apsadv.2026.100978
Original data link
https://doi.org/10.5281/zenodo.19236518
License
CC-BY-4.0
Number of unique molecular configurations
13
Number of atoms
1764
Elements included
C, H, N, O
Properties included
energy
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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