JARVIS-SuperconDB
收藏资源简介：
JARVIS-Superconductor database for 3D & 2D materials <br> unzip jarvis_epc_data_figshare_1058.json.zip <br> or unzip jarvis_epc_data_2d.json.zip <br> >>> import pandas as pd >>>df=pd.read_json('jarvis_epc_data_figshare_1058.json') >>> print (df.columns) Index(['stability', 'jid', 'atoms', 'cfid', 'wlog', 'lamb', 'Tc', 'a2F', 'a2F_original_x', 'a2F_original_y', 'press'], dtype='object') >>> print (df[['jid','Tc']]) <br> Here, jid is JARVIS-DFT ID, atoms is jarvis.core.atoms as dictionary object, wlog; lamb;Tc are omega log, coupling constant and transition temperature using McMillan Allen Dynes formula, a2F is Eliashberg function from 0 to 100 meV. <br> <br> We perform electron-phonon coupling calculations to establish a large and systematic database of BCS superconducting properties. <br> Please cite the following if you use these datatsets: 1) https://www.nature.com/articles/s41524-022-00933-1 2) https://doi.org/10.1021/acs.nanolett.2c04420 <br> For any questions/concerns, raise a issue on (https://github.com/usnistgov/jarvis/issues) or write to kamal.choudhary@nist.gov. <br> Enjoy!
面向二维与三维材料的JARVIS超导体数据库 请解压jarvis_epc_data_figshare_1058.json.zip，或解压jarvis_epc_data_2d.json.zip。 >>> import pandas as pd >>>df=pd.read_json('jarvis_epc_data_figshare_1058.json') >>> print (df.columns) Index(['stability', 'jid', 'atoms', 'cfid', 'wlog', 'lamb', 'Tc', 'a2F', 'a2F_original_x', 'a2F_original_y', 'press'], dtype='object') >>> print (df[['jid','Tc']]) 其中，jid为JARVIS-DFT标识符（ID），atoms为以字典对象形式存储的jarvis.core.atoms结构；wlog、lamb、Tc分别为对数频率（omega log）、电声耦合常数以及基于麦克米兰-艾伦-戴恩斯（McMillan-Allen-Dynes）公式计算得到的超导转变温度；a2F为能量范围0至100 meV的伊莱亚赫夫（Eliashberg）函数。 本研究通过电声耦合计算构建了一套大规模、系统化的BCS超导特性数据库。 若使用本数据集，请引用以下文献： 1) https://www.nature.com/articles/s41524-022-00933-1 2) https://doi.org/10.1021/acs.nanolett.2c04420 如有任何疑问或建议，请在https://github.com/usnistgov/jarvis/issues 提交Issue，或发送邮件至kamal.choudhary@nist.gov。 祝您使用愉快！
