Discovery of materials using "bottom-up" or "top-down" approach is of great interest in materials science. Layered materials consisting of two-dimensional (2D) building blocks provide a good platform to explore new materials in this respect. In van der Waals (vdW) layered materials, these building blocks are charge neutral and can be isolated from their bulk phase (top-down), but usually grow on substrate. In ionic layered materials, they are charged and usually cannot exist independently but can serve as motifs to construct new materials (bottom-up). In this paper, we introduce our recently constructed databases for 2D material-substrate interface (2DMSI), and 2D charged building blocks. For 2DMSI database, we systematically build a workflow to predict appropriate substrates and their geometries at substrates, and construct the 2DMSI database. For the 2D charged building block database, 1208 entries from bulk material database are identified. Information of crystal structure, valence state, source, dimension and so on is provided for each entry with a json format. We also show its application in designing and searching for new functional layered materials. The 2DMSI database, building block database, and designed layered materials are available in Science Data Bank at https://doi.org/10.57760/sciencedb.j00113.00188.

The state-selective cross section data are useful for understanding and modeling the x-ray emission in celestial observations. In the present work, using the cold target recoil ion momentum spectroscopy, for the first time we investigated the state-selective single electron capture processes for ${\rm S}^{q+}$-He and H$_{2}$ ($q=11$-15) collision systems at an impact energy of $q\times 20 $ keV and obtained the relative state-selective cross sections. The results indicate that only a few principal quantum states of the projectile energy level are populated in a single electron capture process. In particular, the increase of the projectile charge state leads to the population of the states with higher principal quantum numbers. It is also shown that the experimental averaged $n$-shell populations are reproduced well by the over-barrier model. The database is openly available in Science Data Bank at 10.57760/sciencedb.j00113.00091.

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with $Z\lesssim 30$ that are generally of astrophysical interest, and the other one is about the highly charged krypton (Z=36) and tungsten (Z=74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac-Hartree-Fock (MCDHF) and the relativistic many-body perturbation theory (RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l³ configurations in Al-like W⁶¹⁺. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.

The electron impact excitation (EIE) cross sections of an atom/ion in the whole energy region are needed in many research fields, such as astrophysics studies, inertial confinement fusion researches and so on. In the present work, an effective method to calculate the EIE cross sections of an atom/ion in the whole energy region is presented. We use the EIE cross sections of helium as an illustration example. The optical forbidden 1¹S-n¹S (n = 2-4) and optical allowed 1¹S-n¹P (n=2-4) excitation cross sections are calculated in the whole energy region using the scheme that combines the partial wave R-matrix method and the first Born approximation. The calculated cross sections are in good agreement with the available experimental measurements. Based on these accurate cross sections of our calculation, we find that the ratios between the accurate cross sections and Born cross sections are nearly the same for different excitation final states in the same channel. According to this interesting property, a universal correction function is proposed and given to calculate the accurate EIE cross sections with the same computational efforts of the widely used Born cross sections, which should be very useful in the related application fields. The datasets presented in this paper are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00142.

Oscillator strengths and cross sections of the valence-shell excitations in NO₂ are of great significance in testing the theoretical calculations and monitoring the state of the ozone layer in the earth's atmosphere. In the present work, the generalized oscillator strengths of the valence-shell excitations in NO₂ were obtained based on the fast electron scattering technique at an incident electron energy of 1.5 keV and an energy resolution of about 70 meV. By extrapolating the generalized oscillator strengths to the limit of a zero squared momentum transfer, the optical oscillator strengths for the dipole-allowed transitions have been obtained, which provide an independent cross check to the previous experimental results. Based on the BE-scaling method, the corresponding integral cross sections have also been derived systematically from the excitation threshold to 5000 eV. The present dynamic parameters can provide the fundamental spectroscopic data of NO₂ and have important applications in the studies of atmospheric science. The datasets presented in this paper, including the GOSs, OOSs and ICSs, are openly available at https://doi.org/10.57760/sciencedb.j00113.00156.

The low-energy mutual neutralization (MN) reactions Na⁺ + H^- →Na(nl) + H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling (QMOCC) method over a wide energy range of 10^-3-10³ eV/u. Total and state-selective cross sections have been investigated and compared with the available theoretical and experimental data, and the state-selective rate coefficients for the temperature range of 100-10000 K have been obtained. In the present work, all the necessary highly excited states are included, and the influences of rotational couplings and 10 active electrons are considered. It is found that in the energy below 10 eV/u, the Na(4s) state is the most dominant exit state with a contribution of approximately 78% to the branch fraction, which is in best agreement with the experimental data. For energies above 10 eV/u, the MN total cross section is larger than those obtained in other theoretical calculations and shows a slow decreasing trend because the main exit states change, when the energy is above 100 eV/u, the dominant exit state becomes the Na(3p) state, while the Na(4s) state becomes the third most important exit state. The datasets presented in this paper, including the potential energy curve, the radial and rotational couplings, the total and state-selective cross sections, are openly available at https://doi.org/10.57760/sciencedb.j00113.00112.

A concise analytical model for the static dipole polarizability of ionized atoms and molecules is created for the first time. As input, it requires, alongside the polarizability of neutral counterpart of a given ion, only the charge and elemental composition. This physically motivated semiempirical model is based on a number of established regularities in polarizability of charged monatomic and polyatomic compounds. In order to adjust it, the results of quantum chemistry calculations and gas-phase measurements available for a broad range of ionized multielectron species are employed. To counteract the appreciable bias in the literature data toward polarizability of monoatomic ions, for some molecular ions of general concern the results of the authors' own density functional theory calculations are additionally invoked. A total of 541 data points are used to optimize the model. It is demonstrated that the model we suggested has reasonable (given the substantial uncertainties of the reference data) accuracy in predicting the static isotropic polarizability of arbitrarily charged ions of any size and atomic composition. The resulting polarizability estimates are found to achieve a coefficient of determination of 0.93 for the assembled data set. The created analytic tool is universally applicable and might be advantageous for some applications where there is an urgent need for rapid low-cost evaluation of the static gas-phase polarizability of ionized atoms and molecules. This is especially relevant to constructing the complex models of nonequilibrium chemical kinetics aimed at precisely describing the observable refractive index (dielectric permittivity) of plasma flows. The data sets that support the findings of this study are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.07526.

Dielectronic recombination (DR) is one of the dominant electron-ion recombination mechanisms for most highly charged ions (HCIs) in cosmic plasmas, and thus, it determines the charge state distribution and ionization balance therein. To reliably interpret spectra from cosmic sources and model the astrophysical plasmas, precise DR rate coefficients are required to build up an accurate understanding of the ionization balance of the sources. The main cooler storage ring (CSRm) and the experimental cooler storage ring (CSRe) at the Heavy-Ion Research Facility in Lanzhou (HIRFL) are both equipped with electron cooling devices, which provide an excellent experimental platform for electron-ion collision studies for HCIs. Here, the status of the DR experiments at the HIRFL-CSR is outlined, and the DR measurements with Na-like Kr²⁵⁺ ions at the CSRm and CSRe are taken as examples. In addition, the plasma recombination rate coefficients for Ar^{12+, 14+}, Ca^{14+, 16+, 17+}, Ni¹⁹⁺, and Kr²⁵⁺ ions obtained at the HIRFL-CSR are provided. All the data presented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00113.00092.

Fully differential cross-sections of single ionization of He and Ne atoms are studied by linearly polarized extreme ultraviolet (XUV) photons in the energy range of 22.1 eV-43.7 eV, using a reaction microscope. Photoelectron angular distributions and the $\beta $ asymmetry parameters for He 1s$^{2}$ electrons prove the reliability of our experiment, and the $\beta $ asymmetry parameters extracted from the angular distributions of Ne 2p$^{6}$ electrons are obtained. By comparing with different theoretical calculations, it is found that the contribution of the electron correlation effect in Ne 2p$^{6}$ single ionization becomes increasingly important as the incident photon energy increases, while the relativistic effect is relatively low in the whole incident energy range. Our experimental $\beta $ asymmetry parameters may serve as a significant reference to test the most elaborated theories in the field. The datasets presented in this paper, including the photoelectron angular distributions and $\beta $ asymmetry parameters, are openly available at https://doi.org/10.57760/sciencedb.j00113.00073.

Open framework structures (e.g., ScF₃, Sc₂W₃O₁₂, etc.) exhibit significant potential for thermal expansion tailoring owing to their high atomic vibrational degrees of freedom and diverse connectivity between polyhedral units, displaying positive/negative thermal expansion (PTE/NTE) coefficients at a certain temperature. Despite the proposal of several physical mechanisms to explain the origin of NTE, an accurate mapping relationship between the structural-compositional properties and thermal expansion behavior is still lacking. This deficiency impedes the rapid evaluation of thermal expansion properties and hinders the design and development of such materials. We developed an algorithm for identifying and characterizing the connection patterns of structural units in open-framework structures and constructed a descriptor set for the thermal expansion properties of this system, which is composed of connectivity and elemental information. Our developed descriptor, aided by machine learning (ML) algorithms, can effectively learn the thermal expansion behavior in small sample datasets collected from literature-reported experimental data (246 samples). The trained model can accurately distinguish the thermal expansion behavior (PTE/NTE), achieving an accuracy of 92%. Additionally, our model predicted six new thermodynamically stable NTE materials, which were validated through first-principles calculations. Our results demonstrate that developing effective descriptors closely related to thermal expansion properties enables ML models to make accurate predictions even on small sample datasets, providing a new perspective for understanding the relationship between connectivity and thermal expansion properties in the open framework structure. The datasets that were used to support these results are available on Science Data Bank, accessible via the link https://doi.org/10.57760/sciencedb.j00113.00100.

Spectral line widths produced by collisions between charged particles and emitters are of special interest for precise plasma spectroscopy. The highly charged Ar XV ion is demonstrated to have strong intrashell electron interactions, which manifest as an atomic system with many resonance structures, due to the quasi-degeneracy of orbital energies. In this paper we use the relativistic R-matrix method to investigate the electron-impact broadening of highly charged Ar XV ion spectral lines under the impact approximation. It is found that the results considering resonance structures are significantly different from those of the distorted wave approach. Furthermore, we propose a new empirical formula with a correction term to take into account the effect of resonances for electron-impact widths over a relatively wide range of plasma conditions. The corresponding fitting parameters of the new empirical formula for all 47 calculated transitions are also given with an estimated accuracy within 1%, which should be convenient for practical applications. The dataset that supported the findings of this study is available in Science Data Bank, with the link https://doi.org/10.57760/sciencedb.j00113.00101.

All of the experimentally known electronic states of the Cr group metal monoxides (CrO, MoO, and WO) have been presented in the paper. The optical spectra of the CrO molecule have been investigated in the gas phase through a combination of the laser-induced fluorescence (LIF) excitation and single-vibronic-level (SVL) emission spectroscopy in the supersonic expansion. The rotational constants of the vibronic electronic states, including ${\rm X}\,{}^{5}\Pi_{-1}$ ($v'' = 0$-3), ${\rm B}\,{}^{5}\Pi _{-1}$ ($v^\prime =0$-10), and ${\rm B}\,{}^{5}\Pi_{1}$ ($v^\prime = 1$, 5), and the vibrational constants of the spin-orbit components ${\rm X}\,{}^{5}\Pi _{-1,0,1}$ have been obtained. The molecular constants of the MoO and WO molecules have been summarized by reviewing the previous spectroscopic studies, and a comprehensive energy level diagram of the Cr group metal monoxides has been constructed. By comparing the electronic configurations, bond lengths, and vibrational frequencies of all the transition metal monoxides in the ground electronic state, the significance of the relativistic effect in the bonding of the 5d transition metal monoxides has been discussed. The related spectroscopic data of the CrO molecule are available at https://doi.org/10.57760/sciencedb.j00113.00085.

As one of the three major experiments of the fourth-generation Sloan Digital Sky Survey (SDSS-IV), the Mapping Nearby Galaxies at Apatch Point Observatory (MaNGA) survey has obtained high-quality integral field spectroscopy (IFS) with a resolution of 1-2 kpc for ～10⁴ galaxies in the local universe during its six-year operation from July 2014 through August 2020. It is crucial to reliably measure the physical properties of the different components in each spectrum before one can use the data for any scientific study. In the past years we have made lots of efforts to develop a novel technique of full spectral fitting, which estimates a model-independent dust attenuation curve from each spectrum, thus allowing us to break the degeneracy between dust attenuation and stellar population properties when fitting the spectrum with stellar population synthesis models. We have applied our technique to the final data release of MaNGA, and obtained measurements of stellar population properties and emission line parameters, as well as the kinematics and dust attenuation of both stellar and ionized gas components. In this paper we describe our technique and the content and format of our data products. The whole dataset is publicly available in Science Data Bank with the link https://doi.org/10.57760/sciencedb.j00113.00088.

Fast radio bursts (FRBs) are highly dispersed millisecond-duration radio bursts,^[1,2] of which the physical origin is still not fully understood. FRB 20201124A is one of the most actively repeating FRBs. In this paper, we present the collection of 1863 burst dynamic spectra of FRB 20201124A measured with the Five-hundred-meter Aperture Spherical radio Telescope (FAST). The current collection, taken from the observation during the FRB active phase from April to June 2021, is the largest burst sample detected for any FRB so far. The standard PSRFITs format is adopted, including dynamic spectra of the burst, and the time information of the dynamic spectra, in addition, mask files help readers to identify the pulse positions are also provided. The dataset is available in Science Data Bank, with the link https://www.doi.org/10.57760/sciencedb.j00113.00076.

LAMOST-MRS-B is one of the sub-surveys of LAMOST medium-resolution ($R\sim7500$) spectroscopic survey. It aims at studying the statistical properties (e.g., binary fraction, orbital period distribution, mass ratio distribution) of binary stars and exotic stars. We intend to observe about 30000 stars ($10 {\rm mag}\leq G < 14.5$ mag) with at least 10 visits in five years. We first planned to observe 25 plates around the galactic plane in 2018. Then the plates were reduced to 12 in 2019 because of the limitation of observation. At the same time, two new plates located at the high galactic latitude were added to explore binary properties influenced by the different environments. In this survey project, we set the identified exotic and low-metallicity stars with the highest observation priorities. For the rest of the selected stars, we gave the higher priority to the relatively brighter stars in order to obtain high quality spectra as many as possible. Spectra of 49129 stars have been obtained in LAMOST-MRS-B field and released in DR8, of which 28828 and 3375 stars have been visited more than twice and ten times with $\rm SNR \geq 10$, respectively. Most of the sources are B-, A-, and F-type stars with $\rm -0.6< [Fe/H] < 0.4 $ dex. We also obtain 347 identified variable and exotic stars and about 250 stars with $\rm [Fe/H] <-1$ dex. We measure radial velocities (RVs) by using 892233 spectra of the stars. The uncertainties of RV achieve about $1$ ${\rm km \cdot s^{-1}}$and $10$ ${\rm km \cdot s^{-1}}$ for 95% of late- and early-type stars, respectively. The datasets presented in this paper are available at http://www.doi.org/10.57760/sciencedb.j00113.00035.

A study of a nanosecond laser irradiation on the titanium-layer-buried gold planar target is presented. The time-resolved x-ray emission spectra of titanium tracer are measured by a streaked crystal spectrometer. By comparing the simulated spectra obtained by using the FLYCHK code with the measured titanium spectra, the temporal plasma states, i.e., the electron temperatures and densities, are deduced. To evaluate the feasibility of using the method for the characterization of Au plasma states, the deduced plasma states from the measured titanium spectra are compared with the Multi-1D hydrodynamic simulations of laser-produced Au plasmas. By comparing the measured and simulated results, an overall agreement for the electron temperatures is found, whereas there are deviations in the electron densities. The experiment-theory discrepancy may suggest that the plasma state could not be well reproduced by the Multi-1D hydrodynamic simulation, in which the radial gradient is not taken into account. Further investigations on the spectral characterization and hydrodynamic simulations of the plasma states are needed. All the measured and FLYCHK simulated spectra are given in this paper as datasets. The datasets are openly available at http://www.doi.org/10.57760/sciencedb.j00113.00032.

The electron excitation processes of $\rm H(1s) + He(1s^{2}) \to H(2s/2p) + He(1s^{2})$ are studied in impact energy range of 20—2000 eV/u by using the quantum-mechanical molecular orbital close-coupling (QMOCC) method. Total and state-selective cross sections have been obtained and compared with the available theoretical and experimental results. The results agree well with available measurements in the overlapping energy regions overall. The comparison of our results with other theoretical calculations further demonstrates the importance of considering a sufficient number of channels. The datasets presented in this paper, including the excitation cross sections, are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00083.

Theoretical calculations of the energy levels and magnetic dipole transition parameters for the 1s²2s²2p³ and 1s²2p⁵ configurations of nitrogen isoelectronic sequence with Z=21-30 are performed using multi-congfiguration Dirac-Fock (MCDF) method. Based on the relativistic computational code GRASP2k compiled within the framework of MCDF method, the electron correlations, Breit interaction and QED effects are well treated in detail. The energy levels, line strengths and transition rates of magnetic dipole transition are obtained and compared with the experimental data available. For most cases, good agreements are achieved and the relative differences of them are less than 0.114%, 8.43% and 9.80%, respectively. The scaling laws of the fine structure splitting and transition rate are obtained on the isoelectronic sequence and the corresponding physical mechanisms are discussed. The data sets for tables are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00022.

The reactive collisions of nitrogen ion with hydrogen and its isotopic variations have great significance in the field of astrophysics. Herein, the state-to-state quantum time-dependent wave packet calculations of N$^{+}$($^{3}$P)$+{\rm HD}\to {\rm NH}^{+}$/ND$^{+} +{\rm D/H}$ reaction are carried out based on the recently developed potential energy surface [Phys. Chem. Chem. Phys. 21 22203 (2019)]. The integral cross sections (ICSs) and rate coefficients of both channels are precisely determined at the state-to-state level. The results of total ICSs and rate coefficients present a dramatic preference on the ND$^{+}$ product over the NH$^{+}$ product, conforming to the long-lived complex-forming mechanism. Product state-resolved ICSs indicate that both the product molecules are difficult to excite to higher vibrational states, and the ND$^{+}$ product has a hotter rotational state distribution. Moreover, the integral cross sections and rate coefficients are precisely determined at the state-to-state level and insights are provided about the differences between the two channels. The present results would provide an important reference for the further experimental studies at the finer level for this interstellar chemical reaction. The datasets presented in this paper, including the ICSs and rate coefficients of the two products for the title reaction, are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00034.

Calculations on the spectroscopic constants and transition properties of the first three states (${\rm a}^{1}\Delta $, ${\rm b}^{1}\Sigma^{+}$, and X$^{3}\Sigma^-$) of the SbH molecule were performed under the relativistic framework using the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (${\rm b}0^{+}$-X$_{1}0^{+}$, ${\rm b}0^{+}$-X$_{2}$1, X$_{1}0^{+}$-X$_{2}$1, and X$_{2}$1-${\rm a}$2) were reported. The spontaneous radiative lifetime of the ${\rm b}^{1}\Sigma^{+}$ ($\upsilon '=0$) state was calculated as 163.5 $\pm$ 7.5 μs, which is in reasonable agreement with the latest experimental value of 173 $\pm$ 3 μs. The spontaneous radiative lifetimes of the X$_{2}$1 ($\upsilon '=0$) state and the ${\rm a}$2 ($\upsilon '=0$) state were calculated to be 48.6 s and $\sim 8 $ ms, respectively. Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.