Dataset for Ab initio study of an organic conductor (DMET-TTF)$2$AuBr$2$
k-yoshimi / dmetttf
Overview
The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor (DMET-TTF)$2$AuBr$2$ at high pressures (0-7.61 GPa) analyzed by x-ray diffraction measurements. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, and downfolding by RESPACK.
- URL
- https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/dmetttf
- Authors
- Taiga Kato, Hanming Ma, Kazuyoshi Yoshimi, Takahiro Misawa, Shigen Kumagai, Youhei Iida, Yoshiaki Sasaki, Masashi Sawada, Jun Gouchi, Takuya Kobayashi, Hiromi Taniguchi, Yoshiya Uwatoko, Hiroyasu Sato, Noriaki Matsunaga, Atsushi Kawamoto, Kazushige Nomura
- License
- CC BY 4.0 (dataset)
- Category
- Electronic structure (solid state physics), Strong correlation/effective models
- Related software
- Quantum ESPRESSO, RESPACK (Links to: PASUMS software catalog)
- Contact
- k-yoshimi__at__issp.u-tokyo.ac.jp, tmisawa__at__issp.u-tokyo.ac.jp (Please replace __at__ with @.)
README
Dataset for Ab initio study of an organic conductor (DMET-TTF)$_2$AuBr$_2$
About
The data repository provides a comprehensive dataset related to the theoretical study of an organic conductor (DMET-TTF)$_2$AuBr$_2$ at high pressures (0-7/61 GPa) analyzed by x-ray diffraction measurements. This repository provides the data, including input and output data for ab initio calculations by Quantum ESPRESSO, and downfolding by RESPACK.
License
- CC BY 4.0
Folder structures
- LICENSE
- README.md
- data
- 0.55GPa
- qe
- respack
- 1.46GPa
- 1.7GPa
- 2.04GPa
- 2.825GPa
- 3.17GPa
- 4.085GPa
- 5.14GPa
- 5.73GPa
- 6.51GPa
- 7.61GPa
- 0.55GPa
Contact
- k-yoshimi__at__issp.u-tokyo.ac.jp
- tmisawa__at__issp.u-tokyo.ac.jp
please replace __at__ by @.
Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/k-yoshimi/dmetttf README