Low dimensional materials are suitable candidates applying in next-generation high-performance electronic, optoelectronic, and energy storage devices because of their uniquely physical and chemical properties. In particular, one-dimensional (1D) atomic wires (AWs) exfoliating from 1D van der Waals (vdW) bulks are more promising in next generation nanometer (nm) even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states. Although several 1D AWs have been experimentally prepared, few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs. Herein, 367 kinds of 1D AWs have been screened and the corresponding computational database including structures, electronic structures, magnetic states, and stabilities of these 1D AWs has been organized and established. Among these systems, unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated. More significantly, rich quantum states emerge, such as 1D semiconductors, 1D metals, 1D semimetals, and 1D magnetism. This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials. The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.

With the rapid development of artificial intelligence and machine learning (ML) methods, materials science is rapidly entering the era of data-driven materials informatics. ML models serve as the most crucial component, closely bridging material structure and material properties. There is a considerable difference in the prediction performance of different ML methods for material systems. Herein, we evaluated three categories (linear, kernel, and nonlinear methods) of models, with twelve ML algorithms commonly used in the materials field. In addition, halide perovskite was chosen as an example to evaluate the fitting performance of different models. We constructed a total dataset of 540 halide perovskites and 72 features, with formation energy and bandgap as target properties. We found that different categories of ML models show similar trends for different target properties. Among them, the difference between the models is enormous for the formation energy, with the coefficient of determination (R²) range 0.69-0.953. The fitting performance between the models is closer for bandgap, with the R² range 0.941-0.997. The nonlinear-ensemble model shows the best fitting performance for both the formation energy and the bandgap. It shows that the nonlinear-ensemble model, constructed by combining multiple weak learners, effectively describes the nonlinear relationship between material features and target property. In addition, the extreme gradient boosting decision tree model shows the most superior results among all the models and searches for two new descriptors that are crucial for formation energy and bandgap. Our work provides useful guidance for the selection of effective machine learning methods in the data-mining studies of specific material systems. The dataset that supported the findings of this study is available in Science Data Bank, with the link https://www.doi.org/10.11922/sciencedb.01611.

Electron-impact excitation integral cross sections play an important role in understanding the energy transfer processes in many applied physics. Practical applications require integral cross sections in a wide collision energy range from the excitation threshold to several keV. The recently developed BE-scaling method is able to meet the demands of integral cross sections for dipole-allowed transitions while the prerequisite relies on the accurate generalized oscillator strengths. Fast electron and x-ray scatterings are the conventional experimental techniques to approach the generalized oscillator strengths, and the joint study by both methods can provide credible cross-checks. The validated generalized oscillator strengths can then be used to extrapolate optical oscillator strengths by fitting the data with the Lassettre formula. The fitted curve also enables the integration of generalized oscillator strengths over the whole momentum transfer region to obtain the BE-scaled integral excitation cross sections. Here, experimental measurements by both fast electron and x-ray scattering of argon and carbon dioxide are reviewed. The integral cross sections for some low-lying states are derived from the cross-checked generalized oscillator strengths for the first time. The integral cross sections presented in this paper are openly available at https://doi.org/10.11922/sciencedb.01466.

The neutron capture cross section of ²³²Th was measured at the neutron time-of-flight facility Back-n of China Spallation Neutron Source (CSNS) for the first time. The measurement was performed with 4 hydrogen-free deuterated benzene C₆D₆ liquid scintillation detectors, in the ES#2 experiment station on the beam line, at a distance of about 76 m from the neutron-production assembly. The total energy detection principle in combination with the pulse height weighting technique (PHWT) was applied to analyze the measured data. Results of the ²³²Th (n,γ) reaction cross section in the unresolved resonance region from 4 keV to 100 keV were obtained, which shows a good agreement with the existing experimental data from EXFOR, as well as with the evaluated data from the ENDF/B-VIII.0 and CENDL-3.1. In addition, the excitation function of ²³²Th (n,γ)²³³Th reaction in the unresolved resonance region was theoretically calculated by using the code TALYS-1.95. By fitting the experimental cross section and theoretical data, the average parameters in the unresolved resonance region were extracted. The datasets are openly available at http://dx.doi.org/10.11922/sciencedb.j00113.00015.

The ⁷⁴Se is one of 35 p-nuclei, and ⁸²Se is a r-process only nucleus, and their (n, γ) cross sections are vital input parameters for nuclear astrophysics reaction network calculations. The neutron capture cross section in the resonance range of isotopes and even natural selenium samples has not been measured. Prompt γ-rays originating from neutron-induced capture events were detected by four C₆D₆ liquid scintillator detectors at the Back-n facility of China Spallation Neutron Source (CSNS). The pulse height weighting technique (PHWT) was used to analyze the data in the 1 eV to 100 keV region. The deduced neutron capture cross section was compared with ENDF/B-VIII.0, JEFF-3.2, and JENDL-4.0, and some differences were found. Resonance parameters were extracted by the R-matrix code SAMMY in the 1 eV-1 keV region. All the cross sections of ^natSe and resonance parameters are given in the datasets. The datasets are openly available at http://www.doi.org/10.11922/sciencedb.j00113.00019.

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 magnetic properties of single crystals Si, SrTiO₃, LaAlO₃, MgO, and (La,Sr)(Al,Ta)O₃ were investigated systematically. Three origins of the magnetizations of these crystals, namely, an intrinsic diamagnetic, a paramagnetic, and a ferromagnetic contribution, have been found to influence the magnetic signals measured on the crystals, in some important application scenarios such crystals being served as substrates with the magnetic thin film epitaxially grown on. Quantitative analyses methodologies were developed and thorough investigations were performed on the crystals with the intrinsic materials parameters thus revealed, especially that the intrinsic diamagnetic susceptibility differential dχ_dia/dT were identified quantitatively for the first time in SrTiO₃, LaAlO₃, MgO, and (La,Sr)(Al,Ta)O₃. The paramagnetic contribution is found to be the key in terms of the magnetic properties of the crystals, which in turn is in fact a consequence of the 3d impurities doping inside the crystal. All the intrinsic materials parameters are given in this paper as datasets, the datasets are openly available at https://www.doi.org/10.57760/sciencedb.j00113.00028.

Silver indium cadmium (Ag-In-Cd) control rod is widely used in pressurized water reactor nuclear power plants, and it is continuously consumed in a high neutron flux environment. The mass ratio of ¹⁰⁷Ag in the Ag-In-Cd control rod is 41.44%. To accurately calculate the consumption value of the control rod, a reliable neutron reaction cross section of the ¹⁰⁷Ag is required. Meanwhile, ¹⁰⁷Ag is also an important weak r nucleus. Thus, the cross sections for neutron induced interactions with ¹⁰⁷Ag are very important both in nuclear energy and nuclear astrophysics. The (n,γ) cross section of ¹⁰⁷Ag has been measured in the energy range of 1-60 eV using a back streaming white neutron beam line at China spallation neutron source. The resonance parameters are extracted by an R-matrix code. All the cross section of ¹⁰⁷Ag and resonance parameters are given in this paper as datasets. The datasets are openly available at http://www.doi.org/10.11922/sciencedb.j00113.00010.

To satisfy the requirements of nuclear reaction cross sections in nuclear engineering applications and nuclear physics studies, the Neutron Activation Cross Section Data Library has been established. 818 target nuclei including unstable target or isomeric target nuclei are considered in this library. The induced neutron energy range region is between 10^-5 eV and 20 MeV. The standard ENDF-6 format is adopted, including general information, reaction cross sections, multiplicities, and so on. The recommended reaction cross sections were obtained using UNF code system and FDRR nuclear model codes or systematic analysis based on available experimental data. The full evaluated dataset containing the evaluated activation cross sections is openly available at http://doi.org/10.57760/sciencedb.j00113.00024.

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.

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.

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.

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.

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.

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.

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.

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.