使用API接口获取Material Project 数据库中所需数据（简单示例）

# -*-coding:utf-8-*-
#获取含有元素Si和O且带隙值位于0.5-1.0的MP数据，限制数据仅包括三个领域值，分别是MPID、band_gap、volume
from mp_api.client import MPRester
import pandas as pd

with MPRester("YOUR API KEY") as mpr:
    #查询数据并保存到列表docs中
    docs = mpr.summary.search(elements=["Si", "O"],
                              band_gap=(0.5, 1.0),
                              fields=["material_id",
                                      "band_gap",
                                      "volume"])

    #输出列表，并将列表保存为csv文件
    test = pd.DataFrame(docs, columns=list('ABCD'))  # 传递了2列，传递的数据有四列
    print(test)
    test.to_csv('./a.csv', encoding='gbk')

输出：

Retrieving SummaryDoc documents: 100%|██████████| 430/430 [00:00<?, ?it/s]
                                A  ...                                                  D
0     (volume, 784.7812509534215)  ...  (fields_not_requested, [builder_meta, nsites, ...
1    (volume, 3514.7084308582434)  ...  (fields_not_requested, [builder_meta, nsites, ...
2    (volume, 1591.8056339580016)  ...  (fields_not_requested, [builder_meta, nsites, ...
3    (volume, 1508.7809840512064)  ...  (fields_not_requested, [builder_meta, nsites, ...
4     (volume, 318.8027777340674)  ...  (fields_not_requested, [builder_meta, nsites, ...
..                            ...  ...                                                ...
425  (volume, 1318.6830298685309)  ...  (fields_not_requested, [builder_meta, nsites, ...
426  (volume, 460.08387364196864)  ...  (fields_not_requested, [builder_meta, nsites, ...
...

参考链接：https://blog.csdn.net/yuan2019035055/article/details/128424283?spm=1001.2101.3001.6661.1&utm_medium=distribute.pc_relevant_t0.none-task-blog-2%7Edefault%7ECTRLIST%7ERate-1-128424283-blog-126827320.pc_relevant_3mothn_strategy_and_data_recovery&depth_1-utm_source=distribute.pc_relevant_t0.none-task-blog-2%7Edefault%7ECTRLIST%7ERate-1-128424283-blog-126827320.pc_relevant_3mothn_strategy_and_data_recovery&utm_relevant_index=1