JARVIS-DFT 3D dataset (jdft_3d.json)

Website: https://www.ctcms.nist.gov/~knc6/JVASP.html<br><br>#########################################Lading the dataset:<br>import os, jsonimport pandas as pdimport numpy as npf = open(os.path.join(os.getcwd(),'jdft_3d-4-26-2020.json'),'r')data3d=json.load(f)f.close()df=pd.DataFrame(data3d) form_enp=np.array(df['formation_energy_peratom'].replace('na',np.nan).dropna().values,dtype='float')#########################################For more details about using the dataset, use the jupyter-notebooks:https://github.com/usnistgov/jarvis<br><br>The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.

数据集官网：https://www.ctcms.nist.gov/~knc6/JVASP.html

#########################################加载数据集：
import os, json
import pandas as pd
import numpy as np
f = open(os.path.join(os.getcwd(),'jdft_3d-4-26-2020.json'),'r')
data3d=json.load(f)
f.close()
df=pd.DataFrame(data3d)
form_enp=np.array(df['formation_energy_peratom'].replace('na',np.nan).dropna().values,dtype='float')
#########################################

若需了解该数据集的更多使用细节，请查阅以下Jupyter Notebook：https://github.com/usnistgov/jarvis

JARVIS数据库的密度泛函理论（Density Functional Theory, DFT）分支（即JARVIS-DFT）包含数千项基于VASP（Vienna Ab initio Simulation Package）的计算工作，涵盖三维块体、单层（二维，2D）、纳米线（一维，1D）以及分子（零维，0D）体系。绝大多数计算采用optB88vDW泛函完成。JARVIS-DFT收录的材料数据包括：能量学特性、衍射图案、径向分布函数、能带结构、态密度、载流子有效质量、与温度和载流子浓度相关的热电性能、弹性常数以及Γ点声子（gamma-point phonons）。