en: Polyacene analogues, consisting of short acene segments separated by nonbenzenoid rings, offer intriguing electronic properties and magnetic interactions. Pentalene-bridged polyacenes (PPs), in particular, hold promise for enhancing the electrical conductivity and potential open-shell ground states. However, PPs have remained elusive in solution chemistry due to poor solubility and limited synthetic protocols. In a recent publication,  we report the on-surface synthesis of PPs through the annulation between ortho-xylene groups. Scanning tunneling microscopy and atomic force microscopy reveal that the reconstructed Au(110) surface significantly enhances the chemoselectivity of the annulation process. Scanning tunneling spectroscopy combined with density functional theory suggests that PP exhibits a narrow direct band gap, similar to long acenes. This work demonstrates the potential for band structure engineering in polyacene analogues by incorporating nonbenzenoid rings, paving the way to advancements in organic electronics and spintronics. This record contains computational data supporting the results discussed in the manuscript.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

en: Enhancing chemoselectivity of on-surface reactions on reconstructed Au(110): the case of a pentalene-bridged polyacene analogue

annulation

display_name: annulation

hydrocarbons

display_name: hydrocarbons

on-surface-synthesis

display_name: on-surface-synthesis


$oid: OBSOLETE

en: We present a comprehensive first-principles study of the magnetoresistance in ZrSiX (X = S, Se, Te) topological nodal-line semimetals. Our study demonstrates that all primary features of the experimentally measured magnetoresistance in these materials are captured by our calculations, including the unusual butterfly-shaped anisotropic magnetoresistance. This anisotropic magnetoresistance can be accurately reproduced using the semiclassical Boltzmann transport theory without introducing any information on the topological nature of bands or the concepts of topological phase transition. Considering the complex structure of the Fermi surface in these topological materials, we develop a theoretical description explaining the features observed in magnetoresistance measurements. Additionally, the atypical Hall resistance can be interpreted by the same semiclassical approach. Our findings establish magnetotransport as a powerful tool for analyzing the geometry of the Fermi surface, complementing angle-resolved photoemission spectroscopy and quantum oscillation measurements. This approach is demonstrated to be particularly useful for determining the role of non-trivial topology in transport properties.

materialscloud

approval_status: approved

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

political_level: other

state: active

type: organization

psi

capacity: public

en: Magnetoresistance in ZrSiX (X = S, Se, Te) nodal-line semimetals

type: dataset

key: guid

key: uri

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

boltzmann-theory

display_name: boltzmann-theory

density-functional-calculations

display_name: density-functional-calculations

fermi-surface

display_name: fermi-surface

first-principles-calculations

display_name: first-principles-calculations

hall-effect

display_name: hall-effect

magnetoresistance

display_name: magnetoresistance

node-line-semimetals

display_name: node-line-semimetals

topological-materials

display_name: topological-materials


en:
In this paper, we present and benchmark our first-principles calculations of magnon dispersions and wave functions in monolayer Cr trihalides using the finite-momentum Bethe-Salpeter equation (BSE) to describe collective spin-flip excitations. We study the dependence of magnon dispersions on the halide species and resolve the small topological gap at the Dirac point in the magnon spectrum by including spin-orbit coupling. We analyze the obtained magnon wave functions to gain insight into magnon states in real and reciprocal space. We also compare our method with the Heisenberg spin model. This work advances the quantitative modeling of magnons, providing the starting point for studying magnon interactions in a first-principles BSE framework.

This archive includes all the inputs for DFT calculations in QuantumEspresso and GW-BSE with the Yambo code to reproduce the data in our paper.

en: Magnons in chromium trihalides calculated with the ab initio Bethe-Salpeter equation

bethe-salpeter-equation

display_name: bethe-salpeter-equation

dft

display_name: dft

magnons

display_name: magnons


en:
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic configurations. With the emergence of ML approaches to predict the "ingredients" of a QM calculation, such as the ground state charge density or the effective single-particle Hamiltonian, it has become possible to obtain multiple properties through analytical physics-based operations on these intermediate ML predictions. We present a framework to seamlessly integrate the prediction of an effective electronic Hamiltonian, for both molecular and condensed-phase systems, with PySCFAD, a differentiable QM workflow. This integration facilitates training models indirectly against functions of the Hamiltonian such as electronic energy levels, dipole moments, polarizability, etc. We then use this framework to explore various possible choices within the design space of hybrid ML/QM models, examining the influence of incorporating multiple targets on model performance and learning a reduced-basis ML Hamiltonian that can
reproduce targets computed from a much larger basis. Our benchmarks evaluate the accuracy and transferability of these hybrid models, compare them against predictions of atomic properties from their surrogate models, and provide indications to guide the design of the interface between the ML and QM components of the model. For our benchmarks we have used a subset of the QM7 and QM9 datasets as well as two extrapolative datasets for long chain polyalkenes/acenes and polyenoic acid series, along with a small graphene dataset.

en: Exploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework

automatic-differentiation

display_name: automatic-differentiation

hamiltonian

display_name: hamiltonian

machine-learning

display_name: machine-learning


en: Cobalt-based oxides have been investigated as potential alternatives to Ir/Ru-based oxides for catalyzing the oxygen evolution reaction (OER) in acidic media. Past research, however, is mainly focused on the spinel oxide structure so far. Exploring alternative crystal structures is essential for expanding the material library and developing highly efficient OER catalysts for acidic environments. As a proof of concept, we demonstrate that Co-based perovskite oxides can drive acidic OER effectively. Appling hard/soft X-ray absorption spectroscopy (hXAS/sXAS) characterizations, we show that the La and Ce doped SrCoO3 (denoted as LSC and CSC, respectively) have a bulk-average Co oxidation state close to 3+ and surface-dominant low-spin CoIII species. Electrochemical analysis reveals that they only show one Co redox pair, similar to CoOOH in acidic environments. The recorded Tafel slopes are around ~65 mV dec-1, comparable to the benchmarking Ir/Ru-based catalysts. The combination of the spectroscopic and electrochemical findings presented here highlights the important role of low-spin CoIII species in catalyzing OER in acidic environments and contributes to the rational design of non-noble metal OER catalysts.

en: Cobalt-based perovskite oxides as catalysts for acidic oxygen evolution reaction

acidic-oxygen-evolution-reaction

display_name: acidic-oxygen-evolution-reaction

cobalt-based-catalysts

display_name: cobalt-based-catalysts

cobalt-oxidation-state

display_name: cobalt-oxidation-state

experimental

display_name: experimental

perovskite-oxides

display_name: perovskite-oxides

x-ray-adsorption-spectroscopy

display_name: x-ray-adsorption-spectroscopy


en: The intrinsic stress in nanomultilayers (NMLs) is typically dominated by interface stress, which is particularly high in immiscible Cu/W NMLs. Here, atomistic simulations with a chemically-accurate neural network potential reveal the role of interfacial intermixing and metastable phase formation on the interface stress levels.  These results rationalize an experimentally-reported compressive-to-tensile transition as a function of NML deposition conditions and the extremely high interface stresses under some conditions.

en: Uncovering the origin of interface stress enhancement and compressive-to-tensile stress transition in immiscible nanomultilayers

cuw-nanomultilayers

display_name: cuw-nanomultilayers

interface-stress

display_name: interface-stress

intermixing

display_name: intermixing

metastable-phases

display_name: metastable-phases

molecular-statics

display_name: molecular-statics


en: Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains challenging, starting from the self-interaction errors affecting localized and partially filled $d$-orbitals in density-functional theory (DFT) with (semi-)local functionals. In this work, we compare three advanced first-principles approaches for computing magnetic exchange parameters and magnon dispersions in NiO and MnO, all based on a common DFT+$U$ ground state with ab initio Hubbard $U$ values obtained from density-functional perturbation theory. Two methods extract exchange parameters directly: one via total-energy differences using the four-state mapping ($\Delta E$), and the other via the magnetic force theorem (MFT) using infinitesimal spin rotations. Magnon dispersions are then obtained from a Heisenberg Hamiltonian through linear spin-wave theory (LSWT). The third approach, time-dependent density-functional perturbation theory with $U$ (TDDFPT+$U$), yields magnon dispersions directly from the dynamical spin susceptibility, with exchange parameters fitted a posteriori, for comparison, via LSWT. Our results show that TDDFPT+$U$ and the Heisenberg model based on $\Delta E$-derived parameters align well with experimental neutron scattering data, whereas the MFT-based approach shows larger discrepancies, possibly due to some inherent approximations and limitations of the particular implementation used. This study benchmarks the accuracy of state-of-the-art first-principles techniques for spin-wave modeling and contributes to advancing reliable computational tools for the study and design of magnetic materials.

en: Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles

dftu

display_name: dftu

four-state-mapping-analysis

display_name: four-state-mapping-analysis

heisenberg-j

display_name: heisenberg-j

linear-spin-wave-theory

display_name: linear-spin-wave-theory

magnetic-force-theorem

display_name: magnetic-force-theorem

magnon-dispersion

display_name: magnon-dispersion

mno

display_name: mno

nio

display_name: nio

quantum-espresso

display_name: quantum-espresso

spin-waves

display_name: spin-waves


en: This dataset contains the optimized structures of hole polarons in anatase and rutile TiO₂, calculated using the DFT+U and PBE0(α) functionals, with parameters tuned to satisfy the piecewise linearity condition. It also includes hole polaron migration paths in anatase and rutile, optimized using the nudged elastic band method at the DFT+U level. Additionally, pristine TiO₂ structures and an example input file for Quantum ESPRESSO are provided.

en: Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals

anatase

display_name: anatase

hopping

display_name: hopping

polaron

display_name: polaron

rutile

display_name: rutile

semiconductor

display_name: semiconductor


en:
Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

This repository contains the scripts used for the training and analysis of the FlashMD models presented in the associated paper/preprint.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Materials Cloud

en: FlashMD: long-stride, universal prediction of molecular dynamics

atomistic-machine-learning

display_name: atomistic-machine-learning

long-stride-simulations

display_name: long-stride-simulations

ml-accerelated-simulations

display_name: ml-accerelated-simulations

molecular-dynamics

display_name: molecular-dynamics


en: Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the Boltzmann transport equation often match experiments, yet they almost always neglect the effect of thermal expansion and phonon anharmonicity. We show that both effects exert an opposite impact on electron–phonon coupling and on electrical resistivity. Thermal expansion enhances the coupling and leads to overestimation of resistivity, whereas anharmonic effects reduce it. By explicitly incorporating both effects, we establish a more complete description of resistivity in elemental metals, demonstrated here for Pb, Nb, and Al. This archive contains all our input, output files and the data.

en: Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles

envi

en: Environment

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

transport

display_name: transport


en:
Dual function materials (DFMs) enable reactive carbon capture (RCC), an intensified approach to carbon dioxide capture and utilization for cost and energy input reductions. Yet, there is a fundamental lack of understanding of mechanisms around CO2 adsorption and subsequent conversion on these materials, hindering further development. Herein, we investigated several supported alkaline metal oxides for their CO2 adsorption characteristics to find that Na/Al2O3 had the highest CO2 adsorption capacity, accompanied by a variety of CO2 adsorption geometries as identified by in situ DRIFTS and computational modeling. The addition of catalytic metals (Ru, Pd) increased the adsorption capacity of Na/Al2O3 without altering binding modes. In the subsequent reactive desorption step, acetate and formate intermediates were observed. Notably, this mechanistic investigation identified that the formation of acetate species was unique to RCC on a DFM, as these species were not observed in co-fed hydrogenation over the DFM or RCC over a Na-free catalyst.

Herein, we share the structural CONTCARs obtained using periodic PBE calculations in VASP for hydrated (110) and (100) surfaces of gamma-alumina, Na2O-modified surface models for Na/Al2O3, subsequent structures of various surface carbonate (CO3*) and bicarbonate (HCO3*) configurations formed on each of these surfaces upon CO2 adsorption and adsorbed acetate and formate radicals on the surfaces.

en: Identifying mechanistic differences between co-fed CO2 hydrogenation and reactive CO2 capture using Ru and Pd dual function materials

alumina

display_name: alumina

density-functional-theory

display_name: density-functional-theory

dfm

display_name: dfm

dft

display_name: dft

dual-function-material

display_name: dual-function-material

rcc

display_name: rcc

reactive-carbon-capture

display_name: reactive-carbon-capture


en: The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator is decoupled from the many-body electronic Hamiltonian and the dynamics of the nuclei is reintroduced afterwards. This two-step procedure introduced by Born and Oppenheimer (BO) is approximate. Energies beyond the electronic and vibrational (or phononic) main contributions might be relevant when small energy differences are important, such as when predicting stable polymorphs or describing magnetic energy landscape. We clarify the different flavors of BO decoupling and give an exact formulation for the total energy in the basis of BO electronic wavefunctions. Then, we list contributions, beyond the main ones, that appear in a perturbative expansion in powers of M0-1/4, where M0 is a typical nuclear mass, up to sixth order. Some of these might be grouped and denoted the electron-phonon contribution to total energy,  Eelph, that first appears at fourth order. The electronic inertial mass contributes at sixth order. We clarify that the sum of the Allen-Heine-Cardona zero-point renormalization of eigenvalues over occupied states is not the electron-phonon contribution to the total energy but a part of the phononic contribution. The computation of the lowest-order Eelph is implemented and shown to be small but non-negligible (3.8 meV per atom) in the case of diamond and its hexagonal polymorph. We also estimate the electronic inertial mass contribution and confirm the size-consistency of all computed terms.

en: In search of the electron-phonon contribution to total energy

ab-initio

display_name: ab-initio

diamond

display_name: diamond

total-energy

display_name: total-energy


en: We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide (VO2), with particular emphasis on its effect on the relative stability of the metallic rutile and the insulating monoclinic M1 phases. We consider various strain conditions that can be related to epitaxial strain present in VO2 films grown on different lattice planes. Our calculations confirm the dominant role of c axis strain, i.e., along the direction of the V--V dimerization in the M1 phase. Our analysis suggests that this effect stems primarily from the weakening of the lattice stiffness, with the hopping amplitude along the c axis playing a minor role. We also confirm that, in strain scenarios that deform the basal plane, the c axis strain still has a dominant effect on the phase stability.

en: Effects of strain on the stability of the metallic rutile and insulating M1 phases of vanadium dioxide

dftuv

display_name: dftuv

strain

display_name: strain


en:
This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O cycloaddition, a Grignard rearrangement, and a bicyclobutane  reaction. This dataset supports the accompanying manuscript "Two-dimensional RMSD projections for reaction path visualization and validation" and enables the full reproduction of the reported 2D RMSD landscapes and 1D energy profiles.

Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involvestrajectories conventionally plotted in terms of the relative energy to the initial state against a cumulative displacement variable, or the image number.These dimensional reductions obscure structural rearrangements in high dimensions and are often history dependent. This precludes the ability tocompare optimization histories of different methods beyond the number of calculations, time taken, and final saddle geometry. We present a method mappingtrajectories onto a two-dimensional projection defined by a permutation corrected root mean square deviation from the reactant and product configurations. Energyis represented as an interpolated color-mapped surface constructed from all optimization steps using a gradient-enhanced Gaussian Process with the inversemultiquadric kernel, whose posterior variance contours delineate data-supported regions from extrapolated ones. A rotated coordinate frame decomposes the RMSDplane into reaction progress and orthogonal distance. We show the utility of the framework on a cycloaddition reaction, where a machine-learned potentialsaddle and density functional theory reference lie on comparable energy contours despite geometric displacements, along with the ratification of thevisualization for more complex reactions, a Grignard rearrangement, and a conrotatory bicyclobutane ring opening.

The provided data encompasses the entire computational workflow: from the pre-trained PET-OMAT machine-learned potential and initial endpoint geometries to the intermediate NEB optimization steps and the final converged reaction path.

nudged-elastic-band

display_name: nudged-elastic-band

saddle-search-methods

display_name: saddle-search-methods

transition-states

display_name: transition-states

visualization

display_name: visualization


en: This study employed density functional theory in combination with the Materials Project database to systematically screen the unexplored phase space of Ag–In–I double salts. High-throughput screening of the Ag–In–I ternary phase space reveals several stable and metastable compounds belonging to two distinct structural families: tetrahedrally and octahedrally coordinated phases, with characteristic band gaps of approximately 3.0 eV and 2.0 eV, respectively. Although these materials are unlikely to function as efficient photovoltaic absorbers, their tunable band gaps and favorable stability make them promising candidates for charge transport and other optoelectronic applications. This dataset contains the input and output files for all DFT and hybrid functional calculations, the theoretically predicted potential of each material as absorber layer under different lighting conditions, as computed by spectroscopic limited maximum efficiency metric, as well as the structures of the uniquely identified polymorphs. All data are organized such that files are grouped according to the figures in the main text, along with selected files from the supplementary material.

en: Computational screening and discovery of Silver–Indium Halide double salts.

computational-materials-desing

display_name: computational-materials-desing

high-throughput

display_name: high-throughput

indoor-photovoltaics

display_name: indoor-photovoltaics

perovskite-inspired-materials

display_name: perovskite-inspired-materials

solar-cells

display_name: solar-cells


en: Nanostructured hybrid films composed of tungsten oxide (WOx) nanoclusters and vertically aligned carbon nanotubes (CNTs) were synthesized through a combination of chemical vapor deposition and supersonic cluster beam deposition. The use of a cluster source enabled the direct fabrication of oxygen-deficient, nonstoichiometric WOx nanoclusters, which decorated the CNT sidewalls with a characteristic “beaded necklace-style” morphology. Electrical resistance measurements under ethanol exposure in ultrahigh vacuum revealed a distinct behavior consistent with n-type conduction, unlike the intrinsic p-type behavior of pristine CNTs and of WOx films. This inversion is linked to the appearance of an interfacial charge transfer from the oxygen vacancies in the defective WOx nanoclusters to the CNTs, which injects electrons into the CNT network and shifting its Fermi level, thereby inverting the conduction type. Notably, this n-type conduction response remained stable even after prolonged air exposure. These results propose a viable approach to achieving air-stable n-type doping in CNT-based nanostructures.

en: Stable n-type conduction in WOx-CNT hybrid films

carbon-nanotubes

display_name: carbon-nanotubes

experimental

display_name: experimental

gas-sensing

display_name: gas-sensing

hybrid-nanostructures

display_name: hybrid-nanostructures

n-type-conductor

display_name: n-type-conductor

tungsten-oxide-nanoclusters

display_name: tungsten-oxide-nanoclusters


en: The 𝛽-pyrochlore is a charge ice – each tetrahedron of the pyrochlore lattice is occupied by two Ni2+ and two Cr3+ according to an ice rule, resulting in fully packed same-species loops with power-law length distribution. Using inelastic neutron scattering and numerical simulations, we show that the spin dynamics can be well described by a model with three antiferromagnetic interaction strengths, one for Ni-Ni, Cr-Ni, and Cr-Cr interactions. Because the strengths of the two intra-loop interactions are quite different, the fluctuations of each type of loop can be identified in the spectrum. therefore forms an algebraic loop liquid in which power-law cation correlations control the spin dynamics. Our parameters predict a transition to spin nematic order with associated arrest of dynamics at 𝑇𝑛≈0.55 K, while we observe a freezing transition at 𝑇𝑓=2.3K. Measurements of magnetisation, ac and non-linear susceptibility show that this is not a canonical spin glass transition so we associate it with the development of slow dynamics due to inter-loop nematic correlations.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Supporting data for the paper "Algebraic loop liquid in the pyrochlore CsNiCrF6"

correlated-disorder

display_name: correlated-disorder

frustrated-magnetism

display_name: frustrated-magnetism

inelastic-neutron-scattering

display_name: inelastic-neutron-scattering


en: Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). A unified description of these transport regimes requires a quantitative treatment of both band topology and electron scattering. Here, we show accurate predictions of the magnetoresistance in topological semimetals and NLHE in noncentrosymmetric materials by solving the Boltzmann transport equation (BTE) with electron-phonon (e-ph) scattering and Berry curvature computed from first principles. We apply our method to study magnetotransport in a prototypical Weyl semimetal, TaAs, and the NLHE in strained monolayer WSe2, bilayer WTe2 and bulk BaMnSb2. In TaAs, we find a chiral contribution to the magnetoconductance which is positive and increases with magnetic field, consistent with experiments. We show that e-ph interactions can significantly modify the Berry curvature dipole and its dependence on temperature and Fermi level, highlighting the interplay of band topology and electronic interactions in nonlinear transport. The computed nonlinear Hall response in BaMnSb2 is in agreement with experiments. By adding the Berry curvature to first-principles transport calculations, our work advances the quantitative analysis of a wide range of linear and nonlinear transport phenomena in quantum materials.

materialscloud

en: Materials Cloud

en: Magnetotransport in topological materials and nonlinear Hall effect via first-principles electronic interactions and band topology

berry-curvature

display_name: berry-curvature

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

magnetotransport

display_name: magnetotransport

nonlinear-hall-effect

display_name: nonlinear-hall-effect

topological-materials

display_name: topological-materials


en: We demonstrate that non-diffusive, fluid-like heat transport, such as heat backflowing from cooler to warmer regions, can be induced, controlled, and amplified in extreme thermal conductors such as graphite and hexagonal boron nitride. We employ the viscous heat equations, i.e., the thermal counterpart of the Navier-Stokes equations in the laminar regime, to show with first-principles quantitative accuracy that a finite thermal viscosity yields steady-state heat vortices, and governs the magnitude of transient temperature waves. Finally, we devise strategies that exploit devices' boundaries and resonance to amplify and control heat hydrodynamics, paving the way for novel experiments and applications in next-generation electronic and phononic technologies.

en: Viscous heat backflow and temperature resonances in extreme thermal conductors

envi

en: Environment

graphite

display_name: graphite

heat-hydrodynamics

display_name: heat-hydrodynamics

temperature-resonances

display_name: temperature-resonances

thermal-viscosity

display_name: thermal-viscosity


en: Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising photocatalysts, due to its suitable band gap and band-edge positions. However, predicting both of these properties is a challenging task for existing computational methods. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase, and brookite TiO₂ using a computationally efficient workflow that only requires (a) a DFT calculation of the photocatalyst/vacuum interface and (b) a Koopmans spectral functional calculation of the bulk photocatalyst. The success of this approach for TiO₂ suggests that this strategy could be deployed for assessing the suitability of novel photocatalyst candidates. This record contains for each polymorph: (a) a calculation of a slab; (b) KI and pKIPZ band structure calculation of the bulk system.

en: Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO₂ polymorphs

electronic-structure

display_name: electronic-structure

koopmans-spectral--functionals

display_name: koopmans-spectral--functionals

orbital-density-dependent-functionals

display_name: orbital-density-dependent-functionals

photocatalysis

display_name: photocatalysis

water-splitting

display_name: water-splitting


en: We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO3, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard corrections (DFT+U, DFT+U+V) incorrectly predict a deep-valence Fe 3d peak (around -7 eV) in antiferromagnetic BiFeO3, in contradiction with hard-X-ray photoemission. We resolve this failure by using a recent generalization of DFT+U to include a frequency-dependent screening – DFT+U(ω) – or using a dynamical Hubbard functional (dynH). The screened Coulomb interaction U(ω), computed with spin-polarized RPA and projected onto maximally localized Fe 3d Wannier orbitals, is expressed as a sum-over-poles, yielding a self-energy that augments the Kohn–Sham Hamiltonian. This DFT+U(ω) approach predicts a fundamental band gap of 1.53 eV, consistent with experiments, and completely eliminates the unphysical deep-valence peak. The resulting simulated HAXPES spectrum reproduces the experimental lineshape with an accuracy comparable to state-of-the-art approaches. Our work highlights the critical nature of dynamical screening in complex oxides and of DFT+U(ω) as a predictive and computationally efficient approach to address the electronic structure of correlated materials.

en: Electronic structure and dynamical correlations in antiferromagnetic BiFeO3

density-functional-theory

display_name: density-functional-theory

dynamical-correlations

display_name: dynamical-correlations


en:
We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of 18O substitution on the properties of quantum paraelectric SrTiO3 (STO). We find that calculations including both quantum and anharmonic effects are able to reproduce the experimentally observed isotope effect, in which the replacement of 16O by 18O induces the ferroelectric state, and we demonstrate that the ferroelectric phase transition in ST18O can be reproduced in a purely displacive description. We calculate the ferroelectric soft mode frequency as a function of volume, lattice parameters, and temperature for ST16O and ST18O and find that the phase space in which ST16O shows quantumparaelectric behavior, while ST18O becomes ferroelectric, is narrow. Our Letter shows that machine learning interatomic potentials enable temperature-dependent simulations that include quantum and anharmonic phonon effects and that quantitative prediction of the phase diagram in the case of STO is limited by the accuracy of the underlying electronic structure method.

This dataset contains the inputs/and outputs from the SSCHA calculations.

en: Machine-learning-enabled ab initio study of quantum phase transitions in SrTiO3

ferroelectric

display_name: ferroelectric

isotope-effect

display_name: isotope-effect

quantum-paraelectric

display_name: quantum-paraelectric


en: Electron-phonon interactions in a solid are crucial for understanding many interesting material properties, such as transport properties and the temperature dependence of the electronic band gap. For harmonic materials, the linear interaction process where one electron interacts with one phonon is sufficient to quantitatively describe these properties. However, this is no longer true in anharmonic materials with significant electron-phonon interaction, such as halide perovskites. Currently, the only available models for nonlinear electron-phonon interaction are model Hamiltonians, written in terms of phenomenological parameters. Here, we provide a postprocessing Python code for the treatment of the long-range part of the 1-electron-2-phonon interaction. We show in the associated manuscripts that it is sufficient to know the phonon frequencies and eigenvectors calculated at a finite electric field, which we provide alongside this software for three selected materials: LiF, KTaO3, and CsPbI3. We calculate the 1-electron-2-phonon spectral functions for these materials, and use the one for CsPbI3 to calculate the contribution of the 1-electron-2-phonon interaction to the electron mobility. We show that the nonlinear interaction contributes significantly to the temperature scaling of the mobility in CsPbI3, due to its low phonon frequencies. For LiF, a very harmonic material with high phonon frequencies, the effect is negligible as expected. In KTaO3 the effect of nonlinear interaction is also negligible, despite the fact that it is an anharmonic material: this is due to the fact that it also has high phonon frequencies.

en: Importance of nonlinear long-range electron-phonon interaction on the carrier mobility of anharmonic halide perovskites

anharmonicity

display_name: anharmonicity

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

transport

display_name: transport


en:
This archive provides the AiiDA workflows, metadata, and computational datasets associated with the study of vibrational frequencies and Stark tuning rates at electrochemical interfaces within the framework of grand-canonical density functional theory (GC-DFT) combined with continuum electrochemical models.

In this work, the electrochemical potential is treated as a degree of freedom by adjusting the number of electrons in the Kohn-Sham equations, enabling simulations at fixed potential. Based on the relationship between free energy and grand potential, physical properties such as atomic forces, vibrational frequencies, and Stark tuning rates are consistently evaluated. While atomic forces are found to be equivalent to Hellmann-Feynman forces in the canonical ensemble, vibrational frequencies and Stark tuning rates exhibit distinct behavior under grand-canonical conditions.

The archive contains input parameters, workflows, and computed results obtained using finite-displacement methods for the evaluation of vibrational properties and Stark tuning rates. These data enable the reproduction of the results reported in the associated publication and provide a reference for future studies of electrochemical interfaces under constant potential conditions.

en: Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory

grand-canonical-dft

display_name: grand-canonical-dft

stark-tuning-rate

display_name: stark-tuning-rate

vibrational-frequencies

display_name: vibrational-frequencies


en:
This is a summary of previous work, presenting a simulation dataset for the interactions between functionalized/unfunctionalized carbon nanomaterials and PVA. The primary objective is to investigate flow-assisted orientation and surface properties. Unreliable LAMMPS stress-strain simulations were excluded, and the rationality of the pull-out, nanoscratch, and cooling simulations was validated.

The synergistic reinforcement of polyvinyl alcohol (PVA) fibers using carbon nanomaterials is heavily constrained by interfacial compatibility and dynamic spatial orientation during the wet-spinning process. In this study, confined-shear molecular dynamics (MD) simulations were employed to systematically investigate the interfacial mechanics, structural evolution, and shear-induced orientation of PVA composites reinforced with one-dimensional (SWNT) and two-dimensional (graphene/graphene oxide) carbon nanofillers. The results reveal that surface functionalization (-COOH, -OH) significantly enhances interfacial adhesion via dense hydrogen bond networks, shifting the failure mechanism to highly dissipative plastic deformation and improving wear resistance. Interestingly, under static equilibrium, the functionalized 1D/2D hybrid system (GO+SWNT-COOH/PVA) exhibits an anomalous antagonistic effect in mechanical moduli due to spatial crowding and conformational frustration. However, the application of a dynamic shear flow field effectively overcomes this static steric hindrance, inducing a highly ordered axial alignment of both polymer chains and nanofillers. Consequently, the post-shear hybrid system unlocks its multi-scale synergistic reinforcement potential, achieving a remarkable axial Young's modulus of 8.10 GPa. These atomistic insights elucidate the critical transition from static interfacial chemistry to dynamic macroscopic orientation, providing robust theoretical guidance for the fabrication of high-performance PVA composite fibers.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Molecular dynamics insights into the shear-induced orientation and interfacial enhancement in functionalized CNTs and graphene/PVA composite fibers

carbon-nanotubes

display_name: carbon-nanotubes

graphene

display_name: graphene

md

display_name: md

pva

display_name: pva


en: Niobium diselenide (NbSe2) has garnered significant attention due to the coexistence of superconductivity and charge density waves (CDWs) down to the monolayer limit. However, realistic modeling of CDWs—capturing effects such as layer number, twist angle, and strain—remains challenging due to the high computational cost of first-principles methods. Here, we develop a physically informed workflow for training machine-learning interatomic potentials (MLIPs) based on the E(3)-equivariant Allegro architecture, tailored to capture the subtle structural and dynamical signatures of CDWs in mono- and bilayer NbSe2. We find that while CDW lattice distortions are relatively easy to learn, modeling vibrational properties remains more challenging. It requires targeted dataset design and careful hyperparameter tuning, pushing the boundaries and testing the extensibility of current MLIP frameworks. Our MLIPs enable reliable simulations of commensurate and incommensurate CDW phases, including their sensitivity to dimensionality and stacking, as well as CDW dynamics, phonons, and transition temperatures estimated via the stochastic self-consistent harmonic approximation. This work opens new possibilities for studying and tuning CDWs in NbSe2 and other two-dimensional systems, with implications for electron-phonon coupling, superconductivity, and advanced materials design.

materialscloud

en: Materials Cloud

en: Exploring charge density waves in two-dimensional NbSe2 with machine learning

charge-density-waves

display_name: charge-density-waves

machine-learned-interatomic-potentials

display_name: machine-learned-interatomic-potentials


en:
The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several pre-processing steps: endpoint minimization, structural alignment, and initial path generation. These steps are typically handled by ad-hoc scripts or manual intervention, introducing errors and hindering reproducibility. We present a fully automated, open-source Snakemake workflow for small gas phase molecules that couples modern machine learning potentials (PET-MAD) to the eOn saddle point search software. Each step of the calculation lifecycle is encoded as an explicit dependency graph, from model retrieval and endpoint preparation through path initialization and band optimization. The workflow resolves all software dependencies from conda-forge, ensuring identical execution across platforms. Validation on the HCN to HNC isomerization demonstrates that the automated pipeline recovers the known single-barrier energy profile and product energy without manual intervention.

This record contains the data needed to "rehydrate" the Github repository to the point of submission including the models and results.

en: Reproducible orchestration of best practices for reaction path optimization with the nudged elastic band

envi

en: Environment

computational-chemistry

display_name: computational-chemistry

nudged-elastic-band

display_name: nudged-elastic-band

transition-state

display_name: transition-state


en:
We establish a set of exact sum rules that relate the interatomic force constants to the frequency-dependent electromagnetic susceptibility of a solid or molecule, thereby generalizing the long-established principles of rototranslational symmetry to the nonadiabatic regime. Crucially, we show that in practical numerical implementations these sum rules are violated, unless special precautions are taken in the treatment of the atomic pseudopotentials. We solve these issues once and for all by correctly adapting the pseudopotential to the motion of the corresponding nucleus, with a velocity dependence of the nonlocal operator. This prescription restores the correct Galilean covariance of the Schr"odinger equation, and the expected identity between mechanical rototranslations and electromagnetic perturbations. These results conclusively fix a number of worrisome inconsistencies that were pointed out over the years in the context of linear-response theory restoring, e.g., the validity of the Larmor theorem, and the equivalence between the inertial and electrical definitions of the Drude weight in metals.

This dataset contains the input and output files used to produce the results presented in the manuscript.

en: Rototranslational sum rules for nuclear dynamics via traveling pseudopotentials

density-functional-theory

display_name: density-functional-theory

nonadiabatic-regime

display_name: nonadiabatic-regime

pseudopotentials

display_name: pseudopotentials


en:
This dataset contains the minimal set of AiiDA calculations supporting the results presented in the paper "Multiband Anisotropic Superconductivity in 2H-NbSe₂ Revealed by Ab-Initio Kohn--Sham Bogoliubov--de Gennes Calculations".

It includes the fully relativistic Kohn--Sham Bogoliubov--de Gennes (KS-BdG) calculations for pristine bulk 2H-NbSe₂ performed with the JuKKR code and the AiiDA-KKR plugin. The calculations use a single, physically transparent pairing strength λ_Nb applied only to the Nb sites and quantitatively reproduce the experimentally observed multigap density of states with coherence peaks at 1.85, 1.55, and 1.4 meV together with the ~30% momentum-dependent superconducting gap anisotropy. The archive provides the normal-state electronic structure and the self-consistent superconducting state, including all input parameters required for full reproducibility.

en: Multiband anisotropic superconductivity in 2H-NbSe2 revealed by ab-initio Kohn--Sham Bogoliubov--de Gennes calculations

aiida

display_name: aiida

aiida-kkr-ksbdg

display_name: aiida-kkr-ksbdg

bogoliubov-de-gennes

display_name: bogoliubov-de-gennes

superconductivity

display_name: superconductivity


en: Cs2KInI6 is a promising lead-free halide double perovskite with a calculated direct band gap of 1.94 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm3̅m) is dynamically unstable. Using an accelerated machine learning approach, we identify 42 dynamically stable structures and further validate these findings using first-principles calculations on 11 of these. The most stable phase has Cmc21 symmetry with 20 atoms/unit cell. It lies 13 meV/atom above the convex hull but lacks octahedral cation coordination. The most stable perovskite-like structure has P3̅ symmetry with 10 atoms/unit cell and low octahedral connectivity. Structure-property trade-offs are highlighted, with calculated distortions generally widening the band gap, shifting it from direct to indirect, and flattening the band edges. This work showcases the synergy of genetic algorithms, machine-learned potentials, and first principles validation for discovering stable, complex materials. This archive contains all our input, output files, the data and scripts.

en: From symmetry to stability: structural and electronic transformation in Cs₂KInI₆

first-principles

display_name: first-principles

halide-double-perovskite

display_name: halide-double-perovskite

phonons

display_name: phonons

polymorphs

display_name: polymorphs


en: The localized states in the band gap of amorphous phase change alloys like Ge2Sb2Te5 control the electrical conduction via the Poole-Frenkel mechanism. Understanding the origin of in-gap states and their evolution in time during aging of the glass is therefore important for the control of the resistance drift in phase change memory devices. Here, we use a machine learning interatomic potential to generate several models of Ge2Sb2Te5 whose electronic structure is then analyzed within density functional theory with a hybrid functional. A detailed statistical analysis of the structural motifs on which the in-gap states are localized, reveals that the vast majority of in-gap states involve wrong bonds (homopolar or Ge-Sb bonds) often accompanied by Ge in tetrahedral configurations or overcoordinated Ge and Sb atoms. Metadynamics simulations mimicking glass aging support the picture that structural relaxations lead to the depletion of in-gap states and then to an increase of resistance. The simulations thus provide important insights for the mitigation of the resistance drift in phase change memory devices.

en: On the origin of in-gap states in amorphous Ge2Sb2Te5

electronic-memories

display_name: electronic-memories

electronic-structure

display_name: electronic-structure

machine-learning

display_name: machine-learning

molecular-dynamics

display_name: molecular-dynamics

phase-change-materials

display_name: phase-change-materials


en: The precise atomic-scale structure around Eu2+ activators in the β-Si6-zAlzOzN8-z:Eu2+ commercial green phosphor remains elusive. We use the first-principles ΔSCF excited-state method, embedding of the interatomic force constants for supercells up to 3501 atoms, and Huang-Rhys theory to clarify this issue. Monte Carlo exploration is used to identify representative low-energy structural models spanning different levels of Al/O concentration z.  For the lowest-energy structure at low z, our computed photoluminescence spectrum reproduces the experimental vibronic peaks at 6K with excellent agreement in peak positions and intensities, validating the Eu-N9 coordination model with Al, O, and Eu confined to the same crystallographic plane. Analysis of the low-energy structures reveals that the electron-phonon coupling is weak (S ≈ 2.15) with a robust characteristic phonon signature across different Al/O arrangements, explaining the surprising persistence of resolved phonon replicas with increasing z. We explain the experimentally observed red-shift of emission with increasing z through systematic trends in zero-phonon line energies, modest increases in Huang-Rhys factors, and larger configurational diversity at higher compositions.

en: Micro-environment of the Eu interstitial in the β-Si6-zAlzOzN8-z:Eu2+ green phosphor

dft

display_name: dft

electron-phonon

display_name: electron-phonon

phosphors

display_name: phosphors

vibronic

display_name: vibronic


en: This record contains the computational data associated with the manuscript “Distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies” by Park and Kim. The dataset includes optimized atomic structures, representative VASP input templates, and curated tabulated data supporting the reported adsorption energies, structural parameters, electronic descriptors, and kinetic benchmarks for Fe-, Co-, Ni-, and Cu-doped MoS2 sulfur vacancies. The data are intended to support reproducibility of the figures and tables in the manuscript and the Supporting Information. Detailed descriptions of the individual files and folders are provided in the accompanying README.txt file.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Computational dataset for distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies

cohp

display_name: cohp

density-functional-theory

display_name: density-functional-theory

electronic-structure-descriptors

display_name: electronic-structure-descriptors

oxygen-activation

display_name: oxygen-activation

single-atom-catalyst

display_name: single-atom-catalyst

strain-engineering

display_name: strain-engineering

sulfur-vacancy

display_name: sulfur-vacancy

transition-metal-doping

display_name: transition-metal-doping


en: These data characterize the activation processes of CoSn(OH)6-based electrocatalysts for the oxygen evolution reaction in alkaline conditions. Crystalline (CoSn25), crystalline defective (CoSn150) and amorphous (CoSn300) catalysts with identical metal compositions from the same precursor batch were considered. The operando X-ray diffraciton and X-ray abosorption spectroscopy indicate that crystalline and amorphous catalysts take different reconstruction pathways under the reaction conditions. Co L-edge total electron yield data indicate that a metal-ligand charge transfer surface state is formed during electrochemical activation that correlates well with the observed electrochemical activity.

materialscloud

en: Materials Cloud

en: Characteristic data of the CoSn(OH)6 alkaline electrochemical activation processes.

electrocatalysis

display_name: electrocatalysis

oer

display_name: oer

operando

display_name: operando

oxygen-evolution-reaction

display_name: oxygen-evolution-reaction

synchrotron

display_name: synchrotron

x-ray-absorption-spectroscopy

display_name: x-ray-absorption-spectroscopy

x-ray-diffraction

display_name: x-ray-diffraction


en: This dataset contains structural minima, saddle-point structures, and transformation pathways of magic-size gold nanoclusters. Gold nanoclusters exhibit a complex energy landscape characterized by competing structural motifs and narrow energy gaps, which facilitate structural coexistence and rapid interconversion. In this study, we employ a high-accuracy machine-learned potential, trained on 20,000 density functional theory reference points, to investigate the structural transformation pathways of Au55, Au147, Au309, and Au561 nanoclusters. Our analysis encompasses transitions between cuboctahedral, Ino's decahedral, and icosahedral geometries. Saddle point searches reveal that high-symmetry transformations are governed by "jitterbug"-type and slip-dislocation motions. Furthermore, we identify lower-barrier, asymmetric pathways that facilitate the transition into disordered, Jahn–Teller-stabilized distorted icosahedra. Using Minima Hopping sampling, we uncover a variety of low-symmetry minima, including new global minima for Au309 and Au561 that are up to 2.8 eV lower in energy than previously reported structures. In contrast to prior computational results, our predicted transformation pathways are in qualitative agreement with experimental observations, suggesting that these newly identified disordered motifs are central to the structural evolution of gold nanoclusters.

en: The transformation mechanisms among cuboctahedra, Ino's decahedra and icosahedra structures of magic-size gold nanoclusters

envi

en: Environment

dft

display_name: dft

machine-learning

display_name: machine-learning

nanoclusters

display_name: nanoclusters


en: Abstract [Accepted in Phys. Rev. Lett.]: Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio methods remain limited by the approximate treatment of electron-phonon interactions at the density functional theory level. Here, we demonstrate that incorporating many-body GW corrections to both the electronic band structure and electron-phonon couplings when solving the ab initio Boltzmann transport equation yields a mean absolute relative error of just 11% for electron mobilities across benchmark semiconductors, including Si, GaAs, GaP, diamond, and SiC. The common practice of neglecting GW corrections to the electron–phonon interaction can lead to mobility errors exceeding 50%. The present findings highlight the importance of many-body self-energy effects in carrier transport simulations, and provides fundamental insights into how many-body electron--phonon interactions govern charge transport in crystalline solids.

en: Supporting data for "Many-body first principles calculations of carrier mobility with record accuracy using GW perturbation theory"

aibte

display_name: aibte

carrier-transport

display_name: carrier-transport

electronic-structure

display_name: electronic-structure

gw

display_name: gw

gwpt

display_name: gwpt

mobility

display_name: mobility

quantum-many-body

display_name: quantum-many-body

semiconductors

display_name: semiconductors


en: Materials exhibiting coexisting and coupled ferroelectric and magnetic orders are rare. Here we show, using density functional theory calculations, that introducing FeLa antisite defects into pristine, non-ferroelectric, G-type antiferromagnetic (AFM) LaFeO3 renders the material simultaneously ferroelectric and a defect-induced local ferrimagnetic phase. We assess the thermodynamic stability of FeLa antisites and identify synthesis conditions under which they are likely to form. Nudged elastic band calculations indicate an accessible barrier for ferroelectric polarization switching. Interestingly, we observe an inverse magnetoelectric coupling in which the ferroelectric polarization controls the magnetic order. We further propose two defect-mediated magnetization-control mechanisms enabled by ferroelectric switching in LaFeO3, both involving a 180° reversal: (i) switching the FeLa antisite moments while the pristine G-type AFM order remains unchanged, and (ii) of the pristine G-type AFM order while the FeLa antisite moments are pinned by a static magnetic field. In both cases, exchange coupling between the antisite and pristine Fe sublattices enables magnetization switching, highlighting a defect-engineering route to electrically controlled magnetic states for data storage.

en: Multiferroicity and 180° magnetization switching in LaFeO3 via antisite defects

antisite-defect

display_name: antisite-defect

multiferroic

display_name: multiferroic


en: This dataset contains experimental and theoretical results from the study of heat transport in suspended single-crystal diamond cantilevers with sub-micrometer widths. "Imaging heat transport in suspended diamond nanostructures with integrated spindefect thermometers", Physical Review Letters, 2026Temperature profiles are measured using embedded nitrogen-vacancy (NV) spin defects acting as in-situ thermometers, enabling spatially resolved thermal mapping under laser heating. The data include measured temperature gradients, extracted effective thermal conductivities as a function of cantilever width, and first-principles simulations based on the linearized phonon Boltzmann transport equation and viscous heat equations. The combined experimental and computational results demonstrate non-diffusive, sub-ballistic heat transport arising from the interplay of intrinsic phonon scattering and boundary effects.

en: Imaging heat transport in suspended diamond nanostructures with integrated spin defect thermometers

diamond-nanostructures

display_name: diamond-nanostructures

heat-transport

display_name: heat-transport

nanoscale-thermometry

display_name: nanoscale-thermometry

nitrogen-vacancy-centers

display_name: nitrogen-vacancy-centers

non-diffusive-thermal-conduction

display_name: non-diffusive-thermal-conduction

phonon-boltzmann-transport-equation

display_name: phonon-boltzmann-transport-equation

viscous-heat-equations

display_name: viscous-heat-equations


lotsendienst-stadt-zug

name: Stadt Zug, Abteilung Städtebau & Planung

de:
Standorte des Lotsendienstes im Rahmen der Schulwegsicherheit in der Stadt Zug

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Standorte

de: lotsendienst schulwegsicherheit

stadt-zug

de:
Hier veröffentlicht das Team von Open Data Zug von der kantonalen Fachstelle für Daten und Statistik schrittweise offene Behördendaten der Zuger Verwaltung.

Weitere Informationen unter https://zg.ch/opendata

de: Stadt Zug

political_level: commune

de: Geozug Ingenieure AG

de: Lotsendienst Stadt Zug

title_for_slug: lotsendienst-stadt-zug

value: Stadt Zug - geocat harvester

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

de: WMS Dienst des Lotsendienstes der Stadt Zug

de: WMS Lotsendienst Stadt Zug

format: WMS

de: WFS Dienst des Lotsendienstes der Stadt Zug

de: WFS Lotsendienst Stadt Zug

format: WFS

de: Geopackage des Lotsendienstes der Stadt Zug

de: Geopackage Lotsendienst Stadt Zug

format: GPKG

de: GeoJSON des Lotsendienstes der Stadt Zug

de: GeoJSON Lotsendienst Stadt Zug

format: GeoJSON

media_type: application/geo+json

lotsendienst

display_name: lotsendienst

schulwegsicherheit

display_name: schulwegsicherheit


betreuungsstandorte-stadt-zug

de:
Betreuungsstandorte im Rahmen der Schulwegsicherheit in der Stadt Zug

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Name, Standort

de: schulwegsicherheit betreuungsstandort

de: Betreuungsstandorte Stadt Zug

title_for_slug: betreuungsstandorte-stadt-zug

envi

de: Umwelt

de: WMS Dienst der Schulwegsicherheit - Betreuungsstandorte der Stadt Zug

de: WMS Betreuungsstandort Stadt Zug

de: WFS Dienst der Schulwegsicherheit - Betreuungsstandorte der Stadt Zug

de: WFS Betreuungsstandort Stadt Zug

de: Geopackage der Betreuungsstandorte der Stadt Zug

de: Geopackage Betreuungsstandort Stadt Zug

de: GeoJSON der Betreuungsstandorte der Stadt Zug

de: GeoJSON Betreuungsstandort Stadt Zug

betreuungsstandort

display_name: betreuungsstandort


schulhauser-stadt-zug

de:
Standorte der Schulhäuser im Rahmen der Schulwegsicherheit in der Stadt Zug

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Standort, Name, Kategorie, Bemerkung

de: kindergarten gymnasium schulwegsicherheit integrationsklasse oberstufe primarschule musikschule

stadt-zug

de:
Hier veröffentlicht das Team von Open Data Zug von der kantonalen Fachstelle für Daten und Statistik schrittweise offene Behördendaten der Zuger Verwaltung.

Weitere Informationen unter https://zg.ch/opendata

de: Stadt Zug

de: Geozug Ingenieure AG

de: Schulhäuser Stadt Zug

title_for_slug: schulhauser-stadt-zug

soci

de: Bevölkerung und Gesellschaft

gove

de: Regierung und öffentlicher Sektor

tran

de: Verkehr

de: WFS Dienst der Schulhäuser der Stadt Zug

de: WFS Schulhäuser Stadt Zug

de: WMS Dienst der Schulhäuser der Stadt Zug

de: WMS Schulhäuser Stadt Zug

de: Geopackage der Schulhäuser der Stadt Zug

de: Geopackage Schulhäuser Stadt Zug

de: GeoJSON der Schulhäuser der Stadt Zug

de: GeoJSON Schulhäuser Stadt Zug

gymnasium

display_name: gymnasium

integrationsklasse

display_name: integrationsklasse

kindergarten

display_name: kindergarten

musikschule

display_name: musikschule

oberstufe

display_name: oberstufe

primarschule

display_name: primarschule


stadtmobiliar-stadt-zug

de:
Inventar der mobilen Infrastruktur in der Stadt Zug (Abfallbehälter, Grillstellen, Sitzbank, Tischgruppen, Spielplätze, Wasserzapfstellen, Brunnen, WC-Anlagen)

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Standort, Inventarnummer, Kategorie

de: abfall stadtmobiliar wc-anlagen grillstelle spielplatz sitzbank brunnen wasserzapfstelle tische

de: Stadtmobiliar Stadt Zug

title_for_slug: stadtmobiliar-stadt-zug

regi

de: Regionen und Städte

en: Regions and cities

fr: Régions et villes

it: Regioni e città

de: WFS Dienst des Stadtmobiliars der Stadt Zug

de: WFS Stadtmobiliar Stadt Zug

de: WMS Dienst des Stadtmobiliars der Stadt Zug

de: WMS Stadtmobiliar Stadt Zug

de: Geopackage des Stadtmobiliars der Stadt Zug

de: Geopackage Stadtmobiliar Stadt Zug

de: GeoJSON des Stadtmobiliars der Stadt Zug

de: GeoJSON Stadtmobiliar Stadt Zug

abfall

display_name: abfall

brunnen

display_name: brunnen

grillstelle

display_name: grillstelle

sitzbank

display_name: sitzbank

spielplatz

display_name: spielplatz

stadtmobiliar

display_name: stadtmobiliar

tische

display_name: tische

wasserzapfstelle

display_name: wasserzapfstelle

wc-anlagen

display_name: wc-anlagen


parkplatzkataster-stadt-zug

name: Stadt Zug, Abteilung Sicherheit und Verkehr

de:
Parkplatzkataster der Stadt Zug

Darstellungsart: Vektor

Koordinatenreferenzsystem: CH1903+ / LV95 (EPSG:2056)

Format: WMS, WFS, GeoJSON, Geopackage

Sprache: Deutsch

Aktualisierungsrhythmus: wöchentlich

Eigenschaften: Parkplatz Typ, Bezeichnung, lokale Bewirtschaftungsart, Gültige Parkplatz Nr. Bewirtschaftete Parktage, Bewirtschaftete Parkzeiten, Maximale Parkzeit [h], Parkgebühr pro Stunde [CHF], Parkgebühr pro Tag [CHF], Bezahlung bar, Bezahlung digital, Bezahlung per App

de: parkplatzkataster parkplatz

stadt-zug

de:
Hier veröffentlicht das Team von Open Data Zug von der kantonalen Fachstelle für Daten und Statistik schrittweise offene Behördendaten der Zuger Verwaltung.

Weitere Informationen unter https://zg.ch/opendata

de: Stadt Zug

de: Geozug Ingenieure AG

de: Parkplatzkataster Stadt Zug

title_for_slug: parkplatzkataster-stadt-zug

tran

de: Verkehr

de: WMS Dienst des Parkplatzkatasters der Stadt Zug

de: WMS Parkplatzkataster Stadt Zug

de: Geopackage des Parkplatzkatasters der Stadt Zug

de: Geopackage Parkplatzkataster Stadt Zug

de: GeoJSON des Parkplatzkatasters der Stadt Zug

de: GeoJSON Parkplatzkataster Stadt Zug

de: WFS Dienst des Parkplatzkatasters der Stadt Zug

de: WFS Parkplatzkataster Stadt Zug

parkplatz

display_name: parkplatz

parkplatzkataster

display_name: parkplatzkataster


de: Der Datensatz enthält den Bestand der im Kanton Thurgau registrierten Wasserfahrzeuge mit Angaben zu Standort, Schiffsart, besonderer Verwendung sowie zu technischen Merkmalen wie Abmessungen, Segelfläche, Antrieb, Motorisierung, Leistung, Treibstoff und Abgasnorm. Zusätzlich ist ein Stichtag ausgewiesen.Datenquelle: Kantonspolizei Kanton Thurgau

de: wasserfahrzeuge bestand standort schiffsart verwendung antrieb motorleistung treibstoff abgasnorm

kanton-thurgau

de: Der Kanton Thurgau veröffentlicht hier schrittweise OGD-Datensätze der kantonalen Verwaltung.

de: Kanton Thurgau

en: Canton of Thurgau

fr: Canton de Thurgovie

it: Cantone di Turgovia

political_level: canton

de: kanton-thurgau

value: TG-Kt DCAT Harvester

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (csv)

de: csv

format: CSV

media_type: text/csv

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (json)

de: json

format: JSON

media_type: application/json

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (jsonl)

de: jsonl

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (parquet)

de: parquet

format: PARQUET

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (rdfxml)

de: rdfxml

format: RDF XML

media_type: application/rdf+xml

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (jsonld)

de: jsonld

format: JSON-LD

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (turtle)

de: turtle

format: RDF Turtle

media_type: text/turtle

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (n3)

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2023 (xls)

de: xls

format: XLS

abgasnorm

display_name: abgasnorm

antrieb

display_name: antrieb

bestand

display_name: bestand

motorleistung

display_name: motorleistung

schiffsart

display_name: schiffsart

standort

display_name: standort

treibstoff

display_name: treibstoff

verwendung

display_name: verwendung

wasserfahrzeuge

display_name: wasserfahrzeuge


de:
Die hier veröffentlichten Datensätze für die Messstationen Weinfelden und Konstanz stammen aus dem automatischen Messnetz von Ostluft, das kontinuierlich verschiedene Luftschadstoffe (z.B. NO₂, PM₁₀, O₃) und teilweise meteorologische Parameter (z.B. Temperatur, Luftdruck, Wind) erfasst.
Jeder Datensatz enthält zeitlich aufgelöste Einzelmesswerte im Halbstunden-, Stun-den- oder Tagesintervall, je nach Version. Die Daten geben an: Start- und Endzeit der Messung, die bezeichnende Messstelle, den Messwert, sowie den zugehöri-gen Indikator (z.B. „Luftdruck“, „NO₂“) und eine eindeutige Stations-ID (Messstation-ID).
Die Daten werden direkt aus dem standardisierten Ostluft Messnetz übernommen. Die Qualitätssicherung erfolgt gemäß den Richtlinien der Schweizer Luftreinhaltever-ordnung (LRV). Es handelt sich bei den exportierten Daten um vorläufige Werte, die erst mit der Veröffentlichung des Jahresberichts definitiv bestätigt werden. In der Regel ist die vollständige Datenbereinigung Ende April des Folgejahres abgeschlossen.
Gemäss Ostluft Messkonzept wird die Messstation beim Berufsbildungszentrum in Weinfelden alle zwei Jahre (gerade Jahre; Wechselstandort), die Messstation Konstanz Wallgutstrasse alljährlich betrieben.
Die Daten können außerdem über [ostluft.ch/messwerte/datenabfrage](https://www.ostluft.ch/messwerte/datenabfrage) individuell gefiltert und als CSV-Datei heruntergeladen werden.
Weitere Informationen zu den gemessenen Schadstoffen und Indikatoren finden Sie [hier](https://www.ostluft.ch/grundlagen).
Bei Fragen wenden Sie sich an die Ostluft Datenzentrale: [datenzentrale@ostluft.ch](mailto:datenezentrale@ostluft.ch)

de: luftschadstoff luft imissionen stickstoff feinstaub luftdruck temperatur luftfeuchte ostluft ozon wind luftqualitat

kanton-thurgau

de: Der Kanton Thurgau veröffentlicht hier schrittweise OGD-Datensätze der kantonalen Verwaltung.

de: Kanton Thurgau

de: kanton-thurgau

envi

de: Umwelt

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (csv)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (json)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (jsonl)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (parquet)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (rdfxml)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (jsonld)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (turtle)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (n3)

de: Luftqualitätsmessungen Ostluft Thurgau – Jahresmittelwerte (xls)

feinstaub

display_name: feinstaub

imissionen

display_name: imissionen

luft

display_name: luft

luftdruck

display_name: luftdruck

luftfeuchte

display_name: luftfeuchte

luftqualitat

display_name: luftqualitat

luftschadstoff

display_name: luftschadstoff

ostluft

display_name: ostluft

ozon

display_name: ozon

stickstoff

display_name: stickstoff

temperatur

display_name: temperatur

wind

display_name: wind


de: Der Datensatz enthält die Jahresberichte der politischen Gemeinden im Kanton Thurgau, bestehend aus den Kontensalden per 31.12. des entsprechenden Jahres für Erfolgsrechnung, Investitionsrechnung und Bilanz. Die Konten sind auf 4. Stelle verdichtet, die Funktionen auf 3. Stelle.Die Einteilung der Konten basiert auf dem Kontenplan, wie er in der Fachempfehlung 03 des Schweizerischen Rechnungslegungsgremiums für den öffentlichen Sektor (SRS-CSPCP) vorgesehen ist. Der Kontenplan umfasst eine vierstellige Struktur und wird regelmäßig (im Prinzip jährlich) aktualisiert. Die aktuellste Version kann hier eingesehen werden: [Harmonisierter Kontenplan | SRS-CSPCP](https://www.srs-cspcp.ch/de/harmonisierter-kontenplan-n17986).Datenquelle: Finanzverwaltung Kanton Thurgau

de: gemeindefinanzen gemeinde bilanz erfolgsrechnung kontenrahmen finanzen kennzahlen haushalt gemeindehaushalt investition konto

de: Gemeinderechnungen 2023

gove

de: Regierung und öffentlicher Sektor

de: Gemeinderechnungen 2023 (csv)

de: csv

de: Gemeinderechnungen 2023 (json)

de: json

de: Gemeinderechnungen 2023 (jsonl)

de: jsonl

de: Gemeinderechnungen 2023 (parquet)

de: parquet

de: Gemeinderechnungen 2023 (rdfxml)

de: rdfxml

de: Gemeinderechnungen 2023 (jsonld)

de: jsonld

de: Gemeinderechnungen 2023 (turtle)

de: turtle

de: Gemeinderechnungen 2023 (n3)

de: Gemeinderechnungen 2023 (xls)

bilanz

display_name: bilanz

erfolgsrechnung

display_name: erfolgsrechnung

finanzen

display_name: finanzen

gemeinde

display_name: gemeinde

gemeindefinanzen

display_name: gemeindefinanzen

gemeindehaushalt

display_name: gemeindehaushalt

haushalt

display_name: haushalt

investition

display_name: investition

kennzahlen

display_name: kennzahlen


de:
Die hier veröffentlichten Datensätze für die Messstationen Weinfelden und Konstanz stammen aus dem automatischen Messnetz von Ostluft, das kontinuierlich verschiedene Luftschadstoffe (z.B. NO₂, PM₁₀, O₃) und teilweise meteorologische Parameter (z.B. Temperatur, Luftdruck, Wind) erfasst.
Jeder Datensatz enthält zeitlich aufgelöste Einzelmesswerte im Halbstunden-, Stun-den- oder Tagesintervall, je nach Version. Die Daten geben an: Start- und Endzeit der Messung, die bezeichnende Messstelle, den Messwert, sowie den zugehöri-gen Indikator (z.B. „Luftdruck“, „NO₂“) und eine eindeutige Stations-ID (Messstation-ID).
Die Daten werden direkt aus dem standardisierten Ostluft Messnetz übernommen. Die Qualitätssicherung erfolgt gemäß den Richtlinien der Schweizer Luftreinhaltever-ordnung (LRV). Es handelt sich bei den exportierten Daten um vorläufige Werte, die erst mit der Veröffentlichung des Jahresberichts definitiv bestätigt werden. In der Regel ist die vollständige Datenbereinigung Ende April des Folgejahres abgeschlossen.
Aus Speicherplatzgründen finden sich hier nur die Daten für die letzten 365 Tage. Vollständige Datensätze für ganze Jahre können über folgenden Link als gezippte CSV heruntergeladen werden:

[https://ogdtg.ch/ostluft/gleitender_tagesmittelwert_JAHR.csv.gz](https://ogdtg.ch/ostluft/gleitender_tagesmittelwert_JAHR.csv.gz)
Beispiel 2023: [https://ogdtg.ch/ostluft/gleitender_tagesmittelwert_2023.csv.gz](https://ogdtg.ch/ostluft/gleitender_tagesmittelwert_2023.csv.gz)
Alle verfügbaren Jahre: [https://ogdtg.ch/ostluft/gleitender_tagesmittelwert_full.csv.gz](https://ogdtg.ch/ostluft/stundenwert_full.csv.gz)

Gemäss Ostluft Messkonzept wird die Messstation beim Berufsbildungszentrum in Weinfelden alle zwei Jahre (gerade Jahre; Wechselstandort), die Messstation Konstanz Wallgutstrasse alljährlich betrieben.
Die Daten können außerdem über [ostluft.ch/messwerte/datenabfrage](https://www.ostluft.ch/messwerte/datenabfrage) individuell gefiltert und als CSV-Datei heruntergeladen werden.
Weitere Informationen zu den gemessenen Schadstoffen und Indikatoren finden Sie [hier](https://www.ostluft.ch/grundlagen).
Bei Fragen wenden Sie sich an die Ostluft Datenzentrale: [datenzentrale@ostluft.ch](mailto:datenezentrale@ostluft.ch)

de: luftschadstoff luft imissionen stickstoff feinstaub luftdruck temperatur luftfeuchte ostluft ozon wind luftqualitat

kanton-thurgau

de: Der Kanton Thurgau veröffentlicht hier schrittweise OGD-Datensätze der kantonalen Verwaltung.

de: Kanton Thurgau

de: kanton-thurgau

envi

de: Umwelt

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (csv)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (json)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (jsonl)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (parquet)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (rdfxml)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (jsonld)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (turtle)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (n3)

de: Luftqualitätsmessungen Ostluft Thurgau – Tagesmittelwerte (xls)

de: xls

feinstaub

display_name: feinstaub

imissionen

display_name: imissionen

luft

display_name: luft

luftdruck

display_name: luftdruck

luftfeuchte

display_name: luftfeuchte


de: Der Datensatz enthält die Linienkennzahlen zum Öffentlichen Regionalverkehr im Kanton Thurgau. Dazu zählen die Linienlänge, angebotene Anzahl Kurspaare, Fahrplankilometer, Anzahl beförderter Personen, Personenkilometer sowie der Abgeltungsanteil des Kantons Thurgau und der Kostendeckungsgrad ab dem Jahr 2019.Datenquelle: Generalsekretariat DIV Kanton Thurgau

de: ov verkehr bahn bus schiff regionalverkehr offentlicher-verkehr linien

tran

de: Verkehr

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (csv)

de: csv

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (json)

de: json

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (jsonl)

de: jsonl

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (parquet)

de: parquet

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (rdfxml)

de: rdfxml

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (jsonld)

de: jsonld

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (turtle)

de: turtle

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (n3)

de: Linienkennzahlen zum Öffentlichen Regionalverkehr Kanton Thurgau (xls)

bahn

display_name: bahn

bus

display_name: bus

linien

display_name: linien

offentlicher-verkehr

display_name: offentlicher-verkehr

ov

display_name: ov

regionalverkehr

display_name: regionalverkehr

schiff

display_name: schiff

verkehr

display_name: verkehr


de: Der Datensatz enthält Informationen zu den aktuellen Mitgliedern des Grossen Rats. Die Daten werden täglich mit der online verfügbaren Mitgliederliste abgeglichen und bei Änderungen automatisch aktualisiert. Die Daten enthalten immer die aktuellen Mitglieder des Grossen Rats und zeigen keinen historisierten Verlauf.Alle Informationen finden Sie hier: [https://parlament.tg.ch/de/mitglieder](https://parlament.tg.ch/de/mitglieder)

de: mitglieder grosser-rat grosser kantonsrat grossratswahlen fraktion partei pdf mitgliederliste grdata

kanton-thurgau

de: Der Kanton Thurgau veröffentlicht hier schrittweise OGD-Datensätze der kantonalen Verwaltung.

de: Kanton Thurgau

de: kanton-thurgau

gove

de: Regierung und öffentlicher Sektor

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (csv)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (json)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (jsonl)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (parquet)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (rdfxml)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (jsonld)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (turtle)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (n3)

de: Aktuelle Mitglieder des Grossen Rats des Kantons Thurgau (xls)

de: xls

fraktion

display_name: fraktion

grdata

display_name: grdata

grosser

display_name: grosser

grosser-rat

display_name: grosser-rat

grossratswahlen

display_name: grossratswahlen

kantonsrat

display_name: kantonsrat

mitglieder

display_name: mitglieder

mitgliederliste

display_name: mitgliederliste

partei

display_name: partei

pdf

display_name: pdf


de: Der Datensatz enthält den Bestand der im Kanton Thurgau registrierten Wasserfahrzeuge mit Angaben zu Standort, Schiffsart, besonderer Verwendung sowie zu technischen Merkmalen wie Abmessungen, Segelfläche, Antrieb, Motorisierung, Leistung, Treibstoff und Abgasnorm. Zusätzlich ist ein Stichtag ausgewiesen.Datenquelle: Kantonspolizei Kanton Thurgau

de: wasserfahrzeuge bestand standort schiffsart verwendung antrieb motorleistung treibstoff abgasnorm

tran

de: Verkehr

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (csv)

de: csv

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (json)

de: json

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (jsonl)

de: jsonl

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (parquet)

de: parquet

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (rdfxml)

de: rdfxml

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (jsonld)

de: jsonld

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (turtle)

de: turtle

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (n3)

de: Bestand der bei der Schifffahrtskontrolle des Kantons Thurgau immatrikulierten Wasserfahrzeuge 2022 (xls)

abgasnorm

display_name: abgasnorm

antrieb

display_name: antrieb

bestand

display_name: bestand

motorleistung

display_name: motorleistung

schiffsart

display_name: schiffsart

standort

display_name: standort

treibstoff

display_name: treibstoff

verwendung

display_name: verwendung

wasserfahrzeuge

display_name: wasserfahrzeuge


de: Bodenmessdaten der automatischen Wetterstationen, automatischen Niederschlagsstationen, manuellen Niederschlagsstationen und Pollenstationen im Kanton Thurgau. Daten in weiteren zeitlichen Granularitäten (Jahres-, Monats,- und 10-Minutenwerte) können hier bezogen werden: https://www.meteoschweiz.admin.ch/service-und-publikationen/service/open-data.htmlDatenquelle: MeteoSchweiz Kanton Thurgau

de: niederschlag wetter meteoschweiz meteoswiss temperatur tageswert

kanton-thurgau

de: Der Kanton Thurgau veröffentlicht hier schrittweise OGD-Datensätze der kantonalen Verwaltung.

de: Kanton Thurgau

de: kanton-thurgau

envi

de: Umwelt

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (csv)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (json)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (jsonl)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (parquet)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (rdfxml)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (jsonld)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (turtle)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (n3)

de: MeteoSchweiz Manuelle Niederschlagsstationen: Tageswerte - Niederneunforn (NIE) (xls)

de: xls

meteoschweiz

display_name: meteoschweiz

meteoswiss

display_name: meteoswiss

niederschlag

display_name: niederschlag

tageswert

display_name: tageswert

temperatur

display_name: temperatur

wetter

display_name: wetter


de: Der Datensatz enthält die Anzahl der in Verkehr gesetzten Strassenfahrzeuge im Kanton Thurgau. Berücksichtigt werden alle Fahrzeuge, die im Kanton Thurgau im Verkehr sind. Die Daten stammen aus dem Open Data Bestand des Bundesamt für Strassen (ASTRA). Für weitere Informationen zur Unterteilung der Fahrzeuge nach Art siehe [https://www.astra.admin.ch/dam/astra/de/dokumente/fahrzeuge/anhang_iv_uebersichtueberdieabhaengigkeitenzwischendenfahrzeugar.pdf.download.pdf/anhang_iv_uebersichtueberdieabhaengigkeitenzwischendenfahrzeugar.pdf](https://www.astra.admin.ch/dam/astra/de/dokumente/fahrzeuge/anhang_iv_uebersichtueberdieabhaengigkeitenzwischendenfahrzeugar.pdf.download.pdf/anhang_iv_uebersichtueberdieabhaengigkeitenzwischendenfahrzeugar.pdf) und nach Gruppe siehe [https://www.astra.admin.ch/dam/astra/de/dokumente/homologation_vonfahrzeugen/fahrzeugeinteilung.pdf.download.pdf/fahrzeugeinteilung.pdf](https://www.astra.admin.ch/dam/astra/de/dokumente/homologation_vonfahrzeugen/fahrzeugeinteilung.pdf.download.pdf/fahrzeugeinteilung.pdfhttps://www.astra.admin.ch/dam/astra/de/dokumente/homologation_vonfahrzeugen/fahrzeugeinteilung.pdf.download.pdf/fahrzeugeinteilung.pdf)Datenquelle: Strassenverkehrsamt Kanton Thurgau

de: strassenfahrzeuge gemeinde treibstoff fahrzeugart fahrzeuggruppe

tran

de: Verkehr

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (csv)

de: csv

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (json)

de: json

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (jsonl)

de: jsonl

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (parquet)

de: parquet

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (rdfxml)

de: rdfxml

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (jsonld)

de: jsonld

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (turtle)

de: turtle

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (n3)

de: Fahrzeugbestand Kanton Thurgau am 01.01.2021 (xls)

fahrzeugart

display_name: fahrzeugart

fahrzeuggruppe

display_name: fahrzeuggruppe

gemeinde

display_name: gemeinde

strassenfahrzeuge

display_name: strassenfahrzeuge


de:
Der vorliegende Datensatz beinhaltet die Resultate des Fluglärmmonitorings Region Frauenfeld.Die Daten wurden bisher pro Zeitintervall einzeln veröffentlicht und sin nun in diesem Datensatz zusammengefasst. Weil der Kanton Thurgau im An- und Abflugbereich des Flughafens Zürich liegt, hat das kantonale Departement für Bau und Umwelt die Sinus Engineering AG mit diesem lokalen Fluglärmmonitoring beauftragt. Die Messstation steht neben einer Wohnzone in Iselisberg (TG).

Ausgewertet werden die Tagesstunden von 6 bis 22 Uhr (Tag), die sensiblen Nachtstunden von 22 bis 24 Uhr (1. Nachtstunde und 2. Nachtstunde) sowie der frühe Morgen von 5 bis 6 Uhr (letzte Nachtstunde). Die Lärmmessungen unterstützen die Behörden in den verschiedenen Verfahren rund um den Betrieb des Flughafens Zürich und dienen den Lärmbetroffenen als Information. Die Messungen werden monatlich auf [https://dbu.tg.ch](https://dbu.tg.ch/downloads-services/fluglaermmonitoring.html/1452) unter Downloads publiziert und in einem Jahresbericht zusammengefasst.Hinweise:Fehlende Messwerte können mehrere Gründe haben. In der Spalte Bemerkung sind diese angegeben. Sie lauten generell: Ungültig wegen Fremdlärm, Ungültig wegen Windeinfluss, Ungültig wegen TechnikDes Weiteren gilt zu beachten, dass Werte in der Spalte leq_gesamtlärm durch Fremdlärm oder Windgeräusche an diesem Tag stark beeinflusst sein können und in den PDF Berichten daher nicht in der Monatsmittelwertbildung berücksichtigt werden. Derzeit ist es technisch nicht möglich, diese Werte in den OGD-Daten zu kennzeichnen, weshalb zur Überprüfung die Berichte unter [https://dbu.tg.ch/downloads-services/fluglaermmonitoring.html/1452](https://dbu.tg.ch/downloads-services/fluglaermmonitoring.html/1452) beachtet werden müssen.

de: balterswil dezibel fluglarm fluglarmmonitoring hinterthurgau larmschutz larmschutzverordnung monitoring umweltschutz

kanton-thurgau

de: Der Kanton Thurgau veröffentlicht hier schrittweise OGD-Datensätze der kantonalen Verwaltung.

de: Kanton Thurgau

de: kanton-thurgau

envi

de: Umwelt

tran

de: Verkehr

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (csv)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (json)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (jsonl)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (parquet)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (rdfxml)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (jsonld)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (turtle)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (n3)

de: Fluglärmmonitoring Region Frauenfeld (Iselisberg TG) ab 2021 (xls)

de: xls

balterswil

display_name: balterswil

dezibel

display_name: dezibel

fluglarm

display_name: fluglarm

fluglarmmonitoring

display_name: fluglarmmonitoring

hinterthurgau

display_name: hinterthurgau

larmschutz

display_name: larmschutz

larmschutzverordnung

display_name: larmschutzverordnung

monitoring

display_name: monitoring

umweltschutz

display_name: umweltschutz


de: Aufgeführt ist die Staatsrechnungsbilanz, welche aus Datenschutzgründen auf die 4-stellige Kontengruppe verdichtet angezeigt wird. Die 4-stellige Kontengruppe entspricht der Definition gemäss Rechnungsmodell (HRM2). Es wird auf der Aktivseite unterschieden zwischen Finanz- und Verwaltungsvermögen. Auf der Passivseite zwischen Fremdkapital und Eigenkapital. Die Kontobezeichnung beschreibt die jeweilige 4-stellige Kontengruppe. Die Beträge ohne Minusvorzeichen zeigen einen Soll-Saldo. Die Beträge mit Minusvorzeichen zeigen einen Haben-Saldo.Datenquelle: Finanzverwaltung

de: bilanz soll haben gewinn verlust erfolg investition konto buchung

de: Staatsrechnung Thurgau 2018 - Bilanz

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

de: Staatsrechnung Thurgau 2018 - Bilanz (csv)

de: csv

de: Staatsrechnung Thurgau 2018 - Bilanz (json)

de: json

de: Staatsrechnung Thurgau 2018 - Bilanz (jsonl)

de: jsonl

de: Staatsrechnung Thurgau 2018 - Bilanz (parquet)

de: parquet

de: Staatsrechnung Thurgau 2018 - Bilanz (rdfxml)

de: rdfxml

de: Staatsrechnung Thurgau 2018 - Bilanz (jsonld)

de: jsonld

de: Staatsrechnung Thurgau 2018 - Bilanz (turtle)

de: turtle

de: Staatsrechnung Thurgau 2018 - Bilanz (n3)

de: Staatsrechnung Thurgau 2018 - Bilanz (xls)

bilanz

display_name: bilanz

buchung

display_name: buchung

erfolg

display_name: erfolg

gewinn

display_name: gewinn

haben

display_name: haben

investition

display_name: investition

konto

display_name: konto

soll

display_name: soll

verlust

display_name: verlust


de: Antworten der kantonalen Bevölkerungsbefragung zu Lebenslage und Zufriedenheit im Kanton Basel-Stadt, wird alle vier Jahre durchgeführt. Dieser Datensatz enthält pro Zeile eine Antwort einer Person zu einer Frage der Befragung. Die Befragung umfasst Themen wie Wohnsituation, Sicherheit, Mobilität, Erwerbs- und finanzielle Lage, Bildung, Zusammenleben, Politik, Digitalisierung, Gesundheit sowie Klima und Umwelt.  Die Daten können in anderen Formaten als ZIP-Datei hier heruntergeladen werden: [https://data-bs.ch/stata/befragungen/bevoelkerung/2023.zip](https://data-bs.ch/stata/befragungen/bevoelkerung/2023.zip)  Eine Vorschau der Daten, die pro Zeile alle Antworten einer Person enthält, sind hier zu finden: [https://datatools.bs.ch/Bevoelkerungsbefragung_2023](https://datatools.bs.ch/Bevoelkerungsbefragung_2023)  Weitere Informationen zur Befragung sind im Statistikportal abgebildet: [https://statistik.bs.ch/suche?search={"query":"2023","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null}](https://statistik.bs.ch/suche?search={"query":"2023","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null})

de: alter gemeinden wohnen demographie geschlecht lebensqualitat einkommen

kanton-basel-stadt

fr: Le canton de Bâle-Ville publie des ensembles de données ouvertes (Open Government Data) provenant des offices et services cantonaux. **Open Data Basel-Stadt** est responsable du soutien aux services administratifs qui publient des données.

en: The Canton of Basel-Stadt publishes open government datasets from cantonal offices and departments. **Open Data Basel-Stadt** is responsible for supporting the administrative units that publish data.

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

it: Il Cantone di Basilea-Città pubblica set di dati aperti (Open Government Data) provenienti dagli uffici e dai servizi cantonali. **Open Data Basel-Stadt** è responsabile del supporto agli uffici amministrativi che pubblicano i dati.

de: Kanton Basel-Stadt

en: Canton of Basel-City

fr: Canton de Bâle-Ville

it: Cantone di Basilea-Città

de: Statistisches Amt

value: BS Kanton Stadt - DCAT Harvester

soci

de: Bevölkerung und Gesellschaft

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (csv)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (json)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (jsonl)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (parquet)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (rdfxml)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (jsonld)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (turtle)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (n3)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (xls)

de: xls

alter

display_name: alter

demographie

display_name: demographie

einkommen

display_name: einkommen

gemeinden

display_name: gemeinden

geschlecht

display_name: geschlecht

lebensqualitat

display_name: lebensqualitat

wohnen

display_name: wohnen


de: Antworten der kantonalen Bevölkerungsbefragung zu Lebenslage und Zufriedenheit im Kanton Basel-Stadt, wird alle vier Jahre durchgeführt. Dieser Datensatz enthält pro Zeile eine Antwort einer Person zu einer Frage der Befragung. Die Befragung umfasst Themen wie Wohnsituation, Sicherheit, Mobilität, Erwerbs- und finanzielle Lage, Bildung, Zusammenleben, Politik, Digitalisierung sowie Gesundheit.  Die Daten können in anderen Formaten als ZIP-Datei hier heruntergeladen werden: [https://data-bs.ch/stata/befragungen/bevoelkerung/2015.zip](https://data-bs.ch/stata/befragungen/bevoelkerung/2015.zip)  Eine Vorschau der Daten, die pro Zeile alle Antworten einer Person enthält, sind hier zu finden: [https://datatools.bs.ch/Bevoelkerungsbefragung_2015](https://datatools.bs.ch/Bevoelkerungsbefragung_2015)  Weitere Informationen zur Befragung sind im Statistikportal abgebildet: [https://statistik.bs.ch/suche?search={"query":"2015","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null}](https://statistik.bs.ch/suche?search={"query":"2015","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null})

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (csv)

de: csv

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (json)

de: json

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (jsonl)

de: jsonl

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (parquet)

de: parquet

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (rdfxml)

de: rdfxml

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (jsonld)

de: jsonld

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (turtle)

de: turtle

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (n3)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (xls)