25 datasets found

This data set contains atomic structures of liquid water and amorphous Li(x)Si in the XCrySDen structure format (XSF) [1]. Total energies are included as additional meta...

This database contains computationally generated atomic structures of glass-ceramics lithium thiophosphates (gc-LPS) with the general composition (Li2S)x(P2S5)1-x in the...

Garnets, known since the early stages of human civilization, have found important applications in modern technologies including magnetorestriction, spintronics, lithium...

Distinct to type-I Weyl semimetals (WSMs) that host quasiparticles described by the Weyl equation, the energy dispersion of quasiparticles in type-II WSMs violates Lorentz...

Contact-Electro-Catalysis is an emerging catalytic principle that takes advantage of exchanges of electrons occurring through contact electrification events at solid-liquid...

Passivation oxide formation is the key for corrosion control of metal alloys. The kinetics of competing oxide formation and dissolution determines alloy corrosion behaviors in...

The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree...

An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been...

An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been...

We present a sulfur K-edge X-ray absorption near-edge structure (XANES) database of 18 crystalline and 48 amorphous Lithium-Phosphorous-Sulfur (LPS) compounds. The database...

We present a sulfur K-edge X-ray absorption near-edge structure (XANES) database of 18 crystalline and 48 amorphous Lithium-Phosphorous-Sulfur (LPS) compounds. The database...

We present a sulfur K-edge X-ray absorption near-edge structure (XANES) database of 18 crystalline and 48 amorphous Lithium-Phosphorous-Sulfur (LPS) compounds. The database...

In order to identify novel substrate materials, we developed a high-throughput bond breaking algorithm. This algorithm takes a three-dimensional crystal as input, systematically...

Enormous research efforts are currently devoted to the discovery of 'perovskite-inspired materials', aiming to replicate the astonishing optoelectronic performance of...

X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents...

Fast-charging batteries typically employ electrodes capable of accommodating lithium continuously via solid-solution transformation because they have few kinetic barriers apart...

This data set contains atomic structures of water clusters, bulk water and rock-salt Li8Mo2Ni7Ti7O32 in the XCrySDen [1] structure format (XSF), and total energies are included...

This database contains phosphorus and sulfur K-edge X-ray absorption near-edge structure (XANES) of delithiated Lithium-Phosphorus-Sulfur compounds. The structures were...

'Magic'-angle twisted bilayer graphene has received a lot of interest due to its flat bands with potentially non-trivial topology that lead to intricate correlated phases. A...

Crystalline defects can modify quantum interactions in solids, causing unintuitive, even favourable, properties such as quantum Hall effect or superconducting vortex pinning....