入门
在 Duaer 里查 Materials Project
在 Duaer 里:按化学式或所含元素检索 Materials Project 的计算无机材料,返回材料编号、化学式、元素与原子位点数。一次成功查询用 1 额度。
能拿到什么
Duaer 数据市场里的「Materials Project」:按化学式或所含元素检索 Materials Project 的计算无机材料,返回材料编号、化学式、元素与原子位点数。查到结果时用 1 额度,结果交给数字组织的下一个节点。
从节点创建器选 Duaer 数据 → Materials Project,或打开 数据市场。相关:JARVIS-DFT、NOMAD、晶体结构(COD)。
适合做什么
- 列出某组成的已知物相,如所有 LiFePO4 条目。
- 按所含元素筛选候选材料。
在画布里检索
- 打开节点创建器,选 Duaer 数据 → Materials Project。
- 填 Formula(如 LiFePO4)或 Elements(如 Li,Fe,O)。
- Limit 默认 10,最大 20。执行。
查到结果才扣 1 额度;没有结果、输入有误或上游失败都不扣。
用 API 调用
- GET https://api.duaer.com/v1/data/materials-project?formula=LiFePO4
- Authorization: Bearer <Duaer key>
下方是与数据市场「复制技能」相同的英文技能,含参数、示例与返回字段。
调用技能(英文)
与数据市场「复制技能」一致。
---
name: duaer-materials-project
description: >-
Duaer Materials Project. Computed inorganic materials from the Materials Project by formula or by elements they contain, with material id, formula, elements, and site count.
One successful search uses 1 Duaer credit.
---
# Duaer Materials Project
Duaer Materials Project searches about 150,000 computed materials through the standard OPTIMADE interface. Each row links to the material page with band structure, stability, and more.
## When to use
- List known phases of a composition, such as all LiFePO4 entries.
- Find materials that contain a set of elements for screening.
## When not to use
- Measured structures from papers. Use https://skills.duaer.com/cod.md.
- Band gaps in the result rows. Use https://skills.duaer.com/jarvis.md.
## Call
`GET https://api.duaer.com/v1/data/materials-project?formula=LiFePO4`
Header: `Authorization: Bearer <Duaer key>`
Use an account key or a model API key.
Get a Duaer key: https://skills.duaer.com/keys.md
## Parameters
Provide `formula` or `elements`.
- `formula` — Formula such as LiFePO4. Matches the reduced formula.
- `elements` — Optional. Materials that contain all of these, such as Li,Fe,O.
- `limit` — Optional. Rows to return, from 1 to 20. Default 10.
## Examples
- `GET https://api.duaer.com/v1/data/materials-project?formula=LiFePO4` — lithium iron phosphate phases.
- `GET https://api.duaer.com/v1/data/materials-project?elements=Li,Co,O&limit=20` — materials containing lithium, cobalt, and oxygen.
## Result
The response is `{ "items": [...] }`. Each item has `source`, `title`, `url`, and `summary`, plus:
- `materialId` — Materials Project id, such as mp-19017.
- `formula` — reduced formula, elements in alphabetical order.
- `elements`, `elementCount` — elements and their count.
- `sites` — atoms in the cell.
Fields without a value are left out.
## Credits
A search that returns at least one row uses 1 credit.
An empty search, a search that finds nothing, or a failed search uses 0.
Wrong input returns 400 with a message and uses 0.
No remaining credits returns 402 and does not search.
A missing key returns 401.
## Related
- https://skills.duaer.com/jarvis.md — Duaer JARVIS-DFT
- https://skills.duaer.com/nomad.md — Duaer NOMAD
- https://skills.duaer.com/cod.md — Duaer Crystal structures (COD)
常见问题
Duaer 的Materials Project检索扣多少额度?
查到结果时扣 1 额度;没有结果或出错不扣。
为什么 Duaer 把 LiFePO4 显示成 FeLiO4P?
Materials Project 用按字母排序的约简化学式;Duaer 检索前也按同样方式转换。
同组