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_1000805849542579558476041 | 10008058495425795584760416859520121792136434725085036274153295980210106577759230349369879009223097075644620203267856324986045559821787054781107017547126552 | 2025-04-16T18:27:25 | DS_agiti2oe5bqb_0 | 1 | VASP | DFT-PBE | -96.859451 | [
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PO_1000927673937288118984628 | 10009276739372881189846285552420075666575584666584331987148866196948383677009805371166239094768009793819110239266165929594525499423992428922137479341646427 | 2025-04-17T17:45:49 | DS_agiti2oe5bqb_0 | 1 | VASP | DFT-PBE | -534.849761 | [
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PO_1000999878330023977471634 | 10009998783300239774716340189305906701093834086105192436469928254445028369195665161427396487955125260365137321432711513615037621217479187592432525092655161 | 2025-04-16T17:39:34 | DS_agiti2oe5bqb_0 | 1 | VASP | DFT-PBE | -94.365034 | [
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PO_1001103592539687870892031 | 10011035925396878708920317290581249607269344422728559693881241896649398224414325728344059023499362856750249081665748150756640353947934066217634498503959671 | 2025-04-16T21:43:25 | DS_agiti2oe5bqb_0 | 1 | VASP | DFT-PBE | -65.887024 | [
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End of preview. Expand in Data Studio
Cite this dataset
Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. alpha brass nanoparticles. ColabFit, 2023. https://doi.org/10.60732/f127f7e7
Cite this dataset
Weinreich, J., Römer, A., Paleico, M. L., and Behler, J. alpha brass nanoparticles. ColabFit, 2023. https://doi.org/10.60732/f127f7e7This 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_agiti2oe5bqb_0
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https://materials.colabfit.org
Dataset Name
alpha brass nanoparticles
Description
53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.
Dataset authors
Jan Weinreich, Anton Römer, Martín Leandro Paleico, Jörg Behler
Publication
https://doi.org/10.1021/acs.jpcc.1c02314
Original data link
https://doi.org/10.24435/materialscloud:94-aq
License
CC-BY-4.0
Number of unique molecular configurations
53475
Number of atoms
2951436
Elements included
Cu, Zn
Properties included
energy, atomic forces
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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