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OQMD-mix, MP-mix, ICSD-mix datasets

Figshare2022-04-01 更新2026-04-28 收录

计算材料学

材料化学筛选

数据链接：

https://figshare.com/articles/dataset/OQMD-mix_MP-mix_ICSD-mix_datasets/19495100 数据链接链接失效反馈

官方服务：

资源简介：

Datasets with mixed samples, some are charge neutral, some are not. Some are electroneativity balanced. Some are not.

应用场景：

创建时间：

2022-04-01

晶体结构解析

计算材料学

Na6WN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry

DataCite Commons2021-02-04 更新120

Materials Data on LiPtF6 by Materials Project

计算材料学

晶体结构分析

LiPtF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that

DataCite Commons2021-02-04 更新70

Materials Data on ZrP2O9 by Materials Project

晶体结构解析

计算材料学

(Zr(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Zr(PO4)2 sheets oriented in the (0, 0, 1) direction. In e

DataCite Commons2021-02-04 更新60

Materials Data on Na(RuO2)2 by Materials Project

晶体结构解析

计算材料学

NaRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances r

DataCite Commons2021-02-04 更新70

Materials Data on La2Ta2O9 by Materials Project

晶体结构表征

计算材料学

La2Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances rangi

DataCite Commons2021-02-05 更新60

OQMD-mix, MP-mix, ICSD-mix datasets

资源简介：

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