cff-version: 1.2.0
title: >-
  First-principles lattice thermal conductivity of Ba8Ga16Ge30 and the
  guest-free framework Ga16Ge30 (dataset for Phys. Rev. Lett. 114, 095501)
message: If you use this dataset, please cite both the dataset and the associated paper.
type: dataset
authors:
  - family-names: Tadano
    given-names: Terumasa
  - family-names: Gohda
    given-names: Yoshihiro
  - family-names: Tsuneyuki
    given-names: Shinji
license: CC-BY-4.0
keywords:
  - clathrate
  - thermoelectric
  - lattice thermal conductivity
  - rattler
  - phonon
  - anharmonicity
  - Boltzmann transport equation
  - first principles
  - ALAMODE
  - VASP
references:
  - type: article
    title: >-
      Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate:
      A First-Principles Study
    authors:
      - family-names: Tadano
        given-names: Terumasa
      - family-names: Gohda
        given-names: Yoshihiro
      - family-names: Tsuneyuki
        given-names: Shinji
    journal: Physical Review Letters
    volume: 114
    issue: 9
    start: 95501
    year: 2015
    doi: 10.1103/PhysRevLett.114.095501
