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  1. d

    Materials Cloud three-dimensional crystals database (MC3D) - Dataset -...

    • b2find.dkrz.de
    Updated Apr 27, 2023
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    (2023). Materials Cloud three-dimensional crystals database (MC3D) - Dataset - B2FIND [Dataset]. https://b2find.dkrz.de/dataset/3c283b29-41b2-54d8-86a3-5cfd65e1de24
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    Dataset updated
    Apr 27, 2023
    Description

    The Materials Cloud three-dimensional database is a curated set of relaxed three-dimensional crystal structures based on raw CIF data taken from the external experimental databases MPDS, COD and ICSD. The raw CIF data have been imported, cleaned and parsed into a crystal structure; their ground-state has been computed using the SIRIUS-enabled pw.x code of the Quantum ESPRESSO distribution, and tight tolerance criteria for the calculations using the SSSP protocols. This entire procedure is encoded into an AiiDA workflow which automates the process while keeping full data provenance. Here, since the original source data of the ICSD and MPDS databases are copyrighted, only the provenance of the final SCF calculation on the relaxed structures can be made publicly available. The MC3D ID numbers come from a list of unique "parent" stoichiometric structures that has been created and curated from a collection of these experimental databases. Once a parent structure has been optimized using density-functional theory, it is made public and added to the online Discover section of the Materials Cloud (as mentioned, copyright might prevent publishing the original parent). Note that since not all structures have been calculated, some ID numbers are missing from the public version of the database. The full ID of each structure also contains as an appended modifier the functional that was used in the calculations. Since the ID number points to the same unique parent, mc3d-1234/pbe and mc3d-1234/pbesol have the same starting point, but have been then relaxed according to their respective functionals.

  2. d

    The Materials Cloud 2D database (MC2D) - Dataset - B2FIND

    • b2find.dkrz.de
    Updated Apr 4, 2023
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    (2023). The Materials Cloud 2D database (MC2D) - Dataset - B2FIND [Dataset]. https://b2find.dkrz.de/dataset/eacb138d-4f26-5971-a5ad-82a15c5abb36
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    Dataset updated
    Apr 4, 2023
    Description

    Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance, sparked a race to discover and characterize new 2D materials. Within few years the number of experimentally exfoliated or synthesized 2D materials went from a couple of dozens to few hundreds while the number theoretically predicted compounds reached a few thousands. In 2018 we first contributed to this effort with the identification of 1825 compounds that are either easily (1036) or potentially (789) exfoliable from experimentally known 3D compounds. In the present work we report on the new materials recently added to the 2D-portfolio thanks to the extension of the screening to an additional experimental database (MPDS) as well as the most up-to-date versions of the two databases (ICSD and COD) used in our previous work. This expansion led to the discovery of an additional 1252 unique monolayers bringing the total to 3077 compounds and, notably, almost doubling the number of easily exfoliable materials (2004). Moreover, we optimized the structural properties of all the materials (regardless of their binding energy or number of atoms in the unit cell) as isolated mono-layer and explored their electronic band structure. This archive entry contains the database of 2D materials in particular it contains the structural parameters for all the 3077 structures of the global Material Cloud 2D database as extracted from their bulk 3D parent, 2710 optimized 2D structures and 2345 electronic band structure together with the provenance of all data and calculations as stored by AiiDA.

  3. m

    Data from: Koopmans spectral functionals: an open-source periodic-boundary...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Jul 22, 2022
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    Materials Cloud (2022). Koopmans spectral functionals: an open-source periodic-boundary implementation [Dataset]. http://doi.org/10.24435/materialscloud:b5-8r
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    Dataset updated
    Jul 22, 2022
    Dataset provided by
    Materials Cloud
    Description

    Koopmans' spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved augmenting standard density functionals with simple but physically motivated orbital-density-dependent corrections. These corrections act on a set of localized orbitals that, in periodic systems, resembles maximally localized Wannier function. At variance with a direct supercell implementation, we discuss here i) the complex but efficient formalism required for a periodic-boundary code using explicit Brillouin zone sampling, and ii) the calculation of the screened Koopmans' corrections with density-functional perturbation theory. In addition to delivering improved scaling with system size, the present development makes the calculation of band structures with Koopmans functionals straightforward. The implementation in the Quantum ESPRESSO distribution and the application to prototypical insulating and semiconducting systems are presented and discussed.

  4. m

    Data from: OSCAR: An extensive repository of chemically and functionally...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Aug 30, 2022
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    Materials Cloud (2022). OSCAR: An extensive repository of chemically and functionally diverse organocatalysts [Dataset]. http://doi.org/10.24435/materialscloud:v4-sn
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    Dataset updated
    Aug 30, 2022
    Dataset provided by
    Materials Cloud
    Description

    We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD) for N-heterocyclic carbenes and hydrogen bond donors, respectively). The structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance.

  5. c

    Data from: Self-consistent Hubbard parameters from density-functional...

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Nov 9, 2020
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    Materials Cloud (2020). Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations [Dataset]. http://doi.org/10.24435/materialscloud:vp-wm
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    Dataset updated
    Nov 9, 2020
    Dataset provided by
    Materials Cloud
    Description

    The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the on-site Hubbard U to also compute the inter-site Hubbard V. DFPT allows to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of LiₓMnPO₄ (x=0,1) and the subtle energetics of Li intercalation.

  6. m

    Data from: Bias free multiobjective active learning for materials design and...

    • archive.materialscloud.org
    Updated Feb 22, 2021
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    Materials Cloud (2021). Bias free multiobjective active learning for materials design and discovery [Dataset]. http://doi.org/10.24435/materialscloud:8m-6d
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    Dataset updated
    Feb 22, 2021
    Dataset provided by
    Materials Cloud
    Description

    The design rules for materials are clear for applications with a single objective. For most applications, however, there are often multiple, sometimes competing objectives where there is no single best material, and the design rules change to finding the set of Pareto optimal materials. In this work, we introduce an active learning algorithm that directly uses the Pareto dominance relation to compute the set of Pareto optimal materials with desirable accuracy. We apply our algorithm to de novo polymer design with a prohibitively large search space. Using molecular simulations, we compute key descriptors for dispersant applications and reduce the number of materials that need to be evaluated to reconstruct the Pareto front with a desired confidence by over 98% compared to random search. This work showcases how simulation and machine learning techniques can be coupled to discover materials within a design space that would be intractable using conventional screening approaches.

  7. TCSP2.0_database

    • figshare.com
    application/gzip
    Updated Feb 10, 2025
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    Lai Wei (2025). TCSP2.0_database [Dataset]. http://doi.org/10.6084/m9.figshare.28379060.v1
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    application/gzipAvailable download formats
    Dataset updated
    Feb 10, 2025
    Dataset provided by
    figshare
    Authors
    Lai Wei
    License

    Attribution 4.0 (CC BY 4.0)https://creativecommons.org/licenses/by/4.0/
    License information was derived automatically

    Description

    TCSP 2.0 templte database, it includes the Materials Project (MP) database, Materials Cloud database (both 2D and 3D), The Computational 2D Materials Database (C2DB), and Graph Networks for Materials Science database(GNoME).

  8. c

    A Standard Solid State Pseudopotentials (SSSP) library optimized for...

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Apr 12, 2023
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    Materials Cloud (2023). A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency [Dataset]. http://doi.org/10.24435/materialscloud:eg-28
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    Dataset updated
    Apr 12, 2023
    Dataset provided by
    Materials Cloud
    Description

    Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here, we propose a universal standard protocol to verify publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain two optimal pseudopotential sets, namely the Standard Solid State Pseudopotential (SSSP) efficiency and precision libraries, tailored for high-throughput materials screening and high-precision materials modelling. As of today, the SSSP precision library is the most accurate open-source pseudopotential library available. This archive entry contains the database of calculations (phonons, cohesive energy, equation of state, band structure, pressure, etc.) together with the provenance of all data and calculations as stored by AiiDA.

    *** UPDATE April 2023 - Version 1.3.0 *** The pseudopotentials of elements At, Fr, Ra are added from PSlibrary. The pseudopotential of actinides are added from dataset of https://www.uni-marburg.de/de/fb15/arbeitsgruppen/anorganische_chemie/ag-kraus/forschung/paw_datasets_for_the_actinoids

  9. m

    A new dataset of 415k stable and metastable materials calculated with the...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated May 1, 2023
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    Materials Cloud (2023). A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals [Dataset]. http://doi.org/10.24435/materialscloud:5j-9m
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    Dataset updated
    May 1, 2023
    Dataset provided by
    Materials Cloud
    Description

    In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE) functional of density-functional theory, a well established and reliable technique that is by now the standard in materials science. However, there have been recent theoretical developments that allow for an increased accuracy in the calculations. Here, we present the updated alexandria dataset of calculations for more than 415k solid-state materials obtained with two improved functionals: PBE for solids (that yields consistently better geometries than the PBE) and SCAN (probably the best all-around functional at the moment). Our results provide an accurate overview of the landscape of stable (and nearly stable) materials, and as such can be used for more reliable predictions of novel compounds. They can also be used for training machine learning models, or even for the comparison and benchmark of PBE, PBE for solids, and SCAN.

  10. c

    Data from: Data-driven studies of magnetic two-dimensional materials

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated May 20, 2019
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    Materials Cloud (2019). Data-driven studies of magnetic two-dimensional materials [Dataset]. http://doi.org/10.24435/materialscloud:2019.0020/v1
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    Dataset updated
    May 20, 2019
    Dataset provided by
    Materials Cloud
    Description

    We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A2B2X6, based on the known material Cr2Ge2Te6, using density functional theory (DFT) calculations and determine their magnetic properties, such as magnetic order and magnetic moment. We also examine formation energies and use them as a proxy for chemical stability.

  11. c

    Carrier lifetimes and polaronic mass enhancement in the hybrid halide...

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated May 7, 2021
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    Materials Cloud (2021). Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH₃NH₃PbI₃ from multiphonon Fröhlich coupling [Dataset]. http://doi.org/10.24435/materialscloud:wg-d5
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    Dataset updated
    May 7, 2021
    Dataset provided by
    Materials Cloud
    Description

    We elucidate the nature of the electron-phonon interaction in the archetypal hybrid perovskite CH₃NH₃PbI₃ using ab initio many-body calculations and an exactly solvable model. We demonstrate that electrons and holes near the band edges primarily interact with three distinct groups of longitudinal-optical vibrations, in order of importance: the stretching of the Pb-I bond, the bending of the Pb-I-Pb bonds, and the libration of the organic cations. These polar phonons induce ultrafast intraband carrier relaxation over timescales of 6–30 fs and yield polaron effective masses 28% heavier than the bare band masses. These findings allow us to rationalize previous experimental observations and provide a key to understanding carrier dynamics in halide perovskites.

  12. m

    Data from: Chemical Shifts in Molecular Solids by Machine Learning Datasets

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Oct 22, 2019
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    Materials Cloud (2019). Chemical Shifts in Molecular Solids by Machine Learning Datasets [Dataset]. http://doi.org/10.24435/materialscloud:2019.0023/v2
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    Dataset updated
    Oct 22, 2019
    Dataset provided by
    Materials Cloud
    Description

    We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.

  13. m

    Complexity of many-body interactions in transition metals via...

    • archive.materialscloud.org
    Updated Mar 22, 2024
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    Materials Cloud (2024). Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set [Dataset]. http://doi.org/10.24435/materialscloud:6c-b3
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    Dataset updated
    Mar 22, 2024
    Dataset provided by
    Materials Cloud
    Description

    This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress predictions across the transition metals for two leading MLFF models: a kernel-based atomic cluster expansion method implemented using sparse Gaussian processes (FLARE), and an equivariant message-passing neural network (NequIP). Early transition metals present higher relative errors and are more difficult to learn relative to late platinum- and coinage-group elements, and this trend persists across model architectures. Trends in complexity of interatomic interactions for different metals are revealed via comparison of the performance of representations with different many-body order and angular resolution. Using arguments based on perturbation theory on the occupied and unoccupied d states near the Fermi level, we determine that the large, sharp d density of states both above and below the Fermi level in early transition metals leads to a more complex, harder-to-learn potential energy surface for these metals. Increasing the fictitious electronic temperature (smearing) modifies the angular sensitivity of forces and makes the early transition metal forces easier to learn. This work illustrates challenges in capturing intricate properties of metallic bonding with current leading MLFFs and provides a reference data set for transition metals, aimed at benchmarking the accuracy and improving the development of emerging machine-learned approximations.

  14. m

    Data from: High-throughput screening of 2D materials identifies p-type...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Oct 10, 2024
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    Materials Cloud (2024). High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor [Dataset]. http://doi.org/10.24435/materialscloud:aw-d3
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    Dataset updated
    Oct 10, 2024
    Dataset provided by
    Materials Cloud
    Description

    2D semiconductors are considered as a promising alternative to silicon for future electronics. This class of materials possesses different advantages including atomically sharp surfaces and the ability to scale channel thickness down to a single layer. However, they typically exhibit lower charge carrier mobility as well as higher contact resistance compared to 3D semiconductors, which deters the development of high-performance devices at scale. In this work, we searched for high-mobility 2D materials by combining high-throughput screening approach and advanced transport calculations based on the ab initio Boltzmann transport equation. Based on our calculations, we identified several promising candidates channel materials, and in particular monolayer WS₂ which exhibits a phonon-limited hole mobility in excess of 1300 cm²/Vs. Our work suggests that WS₂ can be ideal for channel of high-performance 2D transistors with Ohmic contacts and low defect density. This work has been published in [npj Comput. Mater. 10, 229 (2024)].

  15. c

    Record removed

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Dec 2, 2019
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    Materials Cloud (2019). Record removed [Dataset]. http://doi.org/10.24435/materialscloud:2019.0084/v1
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    Dataset updated
    Dec 2, 2019
    Dataset provided by
    Materials Cloud
    Description

    This record contained data and/or metadata that may have infringed upon the copyright of the publisher of the corresponding article. A new version of this record is available via the DOI 10.24435/materialscloud:2019.0084/v2

  16. m

    Record removed

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated Jun 24, 2024
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    Materials Cloud (2024). Record removed [Dataset]. http://doi.org/10.24435/materialscloud:7w-d5
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    Dataset updated
    Jun 24, 2024
    Dataset provided by
    Materials Cloud
    Description

    This record was removed upon request from the authors who had identified errors in it.

  17. m

    Data from: Flat bands with fragile topology through superlattice engineering...

    • archive.materialscloud.org
    Updated Oct 28, 2021
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    Materials Cloud (2021). Flat bands with fragile topology through superlattice engineering on single-layer graphene [Dataset]. http://doi.org/10.24435/materialscloud:bj-bh
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    Dataset updated
    Oct 28, 2021
    Dataset provided by
    Materials Cloud
    Description

    'Magic'-angle twisted bilayer graphene has received a lot of interest due to its flat bands with potentially non-trivial topology that lead to intricate correlated phases. A spectrum with flat bands, however, does not require a twist between multiple sheets of van der Waals materials, but rather can be realized with the application of an appropriate periodic potential. Here, we propose the imposition of a tailored periodic potential onto a single graphene layer through local perturbations that could be created via lithography or adatom manipulation, which also results in an energy spectrum featuring flat bands. Our first-principle calculations for an appropriate decoration of graphene with adatoms indeed show the presence of flat bands in the spectrum. Furthermore, we reveal the topological nature of the flat bands through a symmetry-indicator analysis. This non-trivial topology manifests itself in corner-localized states with a filling anomaly as we show using a tight-binding model. Our proposal of a single decorated graphene sheet provides a new versatile route to study correlated phases in topologically non-trivial, flat band structures.

  18. m

    TopoMat: a database of high-throughput first-principles calculations of...

    • archive.materialscloud.org
    • materialscloud-archive-failover.cineca.it
    Updated May 15, 2019
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    Materials Cloud (2019). TopoMat: a database of high-throughput first-principles calculations of topological materials [Dataset]. http://doi.org/10.24435/materialscloud:2019.0019/v1
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    Dataset updated
    May 15, 2019
    Dataset provided by
    Materials Cloud
    Description

    We present a database of topological materials predicted from high-throughput first-principles calculations. The database contains electronic band structures and topological indices of 13628 materials calculated on experimental crystal structures taken from the Inorganic Crystal Structure Database (ICSD) and the Crystallography Open Database (COD). The calculations have been performed on non-magnetic phases taking into account the spin-orbit interactions using the Quantum ESPRESSO package. The Fu-Kane method and the Wannier charge center method implemented in the Z2pack code have been utilized to calculate the Z2 topological numbers of centrosymmetric and non-centrosymmetric materials, respectively. Over 4000 topologically non-trivial materials have been identified.

  19. c

    Data from: Ab initio modeling framework for Majorana transport in 2D...

    • materialscloud-archive-failover.cineca.it
    • archive.materialscloud.org
    Updated Oct 31, 2021
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    Materials Cloud (2021). Ab initio modeling framework for Majorana transport in 2D materials: towards topological quantum computing [Dataset]. http://doi.org/10.24435/materialscloud:8c-r3
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    Dataset updated
    Oct 31, 2021
    Dataset provided by
    Materials Cloud
    Description

    We present an ab initio modeling framework to simulate Majorana transport in 2D semiconducting materials, paving the way for topological qubits based on 2D nanoribbons. By combining density-functional-theory and quantum transport calculations, we show that the signature of Majorana bound states (MBSs) can be found in 2D material systems as zero-energy modes with peaks in the local density-of-states. The influence of spin-orbit coupling and external magnetic fields on Majorana transport is studied for two relevant 2D materials, WSe2 and PbI2. To illustrate the capabilities of the proposed ab initio platform, a device structure capable of hosting MBSs is created from a PbI2 nanoribbon and carefully investigated. These results are compared to InSb nanowires and used to provide design guidelines for 2D topological qubits.

  20. W

    Construction materials for coal conversion: performance and properties data

    • cloud.csiss.gmu.edu
    • data.wu.ac.at
    pdf
    Updated Aug 8, 2019
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    Energy Data Exchange (2019). Construction materials for coal conversion: performance and properties data [Dataset]. https://cloud.csiss.gmu.edu/uddi/dataset/construction-materials-for-coal-conversion-performance-and-properties-data0
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    pdf(115276541)Available download formats
    Dataset updated
    Aug 8, 2019
    Dataset provided by
    Energy Data Exchange
    Description

    The book is divided into six major parts with the following headings- Materials considerations and performance data, materials testing and research results, properties of candidate materials, properties of experimental materials, and references.

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(2023). Materials Cloud three-dimensional crystals database (MC3D) - Dataset - B2FIND [Dataset]. https://b2find.dkrz.de/dataset/3c283b29-41b2-54d8-86a3-5cfd65e1de24

Materials Cloud three-dimensional crystals database (MC3D) - Dataset - B2FIND

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Dataset updated
Apr 27, 2023
Description

The Materials Cloud three-dimensional database is a curated set of relaxed three-dimensional crystal structures based on raw CIF data taken from the external experimental databases MPDS, COD and ICSD. The raw CIF data have been imported, cleaned and parsed into a crystal structure; their ground-state has been computed using the SIRIUS-enabled pw.x code of the Quantum ESPRESSO distribution, and tight tolerance criteria for the calculations using the SSSP protocols. This entire procedure is encoded into an AiiDA workflow which automates the process while keeping full data provenance. Here, since the original source data of the ICSD and MPDS databases are copyrighted, only the provenance of the final SCF calculation on the relaxed structures can be made publicly available. The MC3D ID numbers come from a list of unique "parent" stoichiometric structures that has been created and curated from a collection of these experimental databases. Once a parent structure has been optimized using density-functional theory, it is made public and added to the online Discover section of the Materials Cloud (as mentioned, copyright might prevent publishing the original parent). Note that since not all structures have been calculated, some ID numbers are missing from the public version of the database. The full ID of each structure also contains as an appended modifier the functional that was used in the calculations. Since the ID number points to the same unique parent, mc3d-1234/pbe and mc3d-1234/pbesol have the same starting point, but have been then relaxed according to their respective functionals.