expt_formation_enthalpy_kingsbury

<pre>Dataset containing experimental standard formation enthalpies for solids. Formation enthalpies were compiled primarily from Kim et al., Kubaschewski, and the NIST JANAF tables (see references). Elements, liquids, and gases were excluded. Data were deduplicated such that each material is associated with a single formation enthalpy value. Refer to Wang et al. (see references) for a complete desciption of the methods used. Materials Project database IDs (mp-ids) were assigned to materials from among computed materials in the Materials Project database (version 2021.03.22) that were 1) not marked 'theoretical', 2) had structures matching at least one ICSD material, and 3) were within 200 meV of the DFT-computed stable energy hull (e_above_hull &lt; 0.2 eV). Among these candidates, we chose the mp-id with the lowest e_above_hull that matched the reported spacegroup (where available).</pre>

本数据集收录固态物质的实验标准生成焓数据。生成焓数据主要编译自Kim等人、Kubaschewski的研究成果，以及美国国家标准与技术研究院（National Institute of Standards and Technology, NIST）的JANAF热力学数据表（详见参考文献）。本数据集排除单质、液态和气态物质。数据已完成去重处理，确保每种物质仅对应唯一的生成焓数值。相关实验方法的完整说明可参见Wang等人的研究成果（详见参考文献）。我们为收录物质匹配了Materials Project数据库ID（mp-ID），匹配范围为Materials Project数据库2021.03.22版本中已完成计算的物质，需同时满足以下条件：1）未被标记为“理论性”物质；2）晶体结构与至少一种国际晶体学结构数据库（International Crystal Structure Database, ICSD）的材料相匹配；3）与密度泛函理论（Density Functional Theory, DFT）计算得到的稳定能量凸面的偏差不超过200 meV（即e_above_hull < 0.2 eV）。在上述候选匹配项中，我们选取了与报道的空间群（若有）相匹配且e_above_hull最低的mp-ID。