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.

低维材料由于其独特的物理和化学性质，是下一代高性能电子、光电和储能器件的合适候选材料。特别是，从一维范德华 (vdW) 块体剥离的一维 (1D) 原子线 (AW) 由于其具有少数原子尺度的宽度和免费 dandling 债券状态。尽管已经实验性地制备了几个 1D AW，但由于缺乏足够的合适的 1D AW，很少有 1D AW 候选者可以实际应用于设备中。在此，筛选了367种一维AW，并组织和建立了相应的计算数据库，包括这些一维AW的结构、电子结构、磁态和稳定性。在这些系统中，剥离能相对较小的一元和二元一维 AW 在热力学上是稳定的，理论上可以剥离。更重要的是，出现了丰富的量子态，例如一维半导体、一维金属、一维半金属和一维磁性。该数据库将为进一步探索奇异量子态和利用一维材料开发实际设备应用提供理想平台。该数据库可在 http://www.dx.doi.org/10.11922/sciencedb.j00113.00004 上公开获得。该数据库将为进一步探索奇异量子态和利用一维材料开发实际设备应用提供理想平台。该数据库可在 http://www.dx.doi.org/10.11922/sciencedb.j00113.00004 上公开获得。该数据库将为进一步探索奇异量子态和利用一维材料开发实际设备应用提供理想平台。该数据库可在 http://www.dx.doi.org/10.11922/sciencedb.j00113.00004 上公开获得。