# Input and Output Data for "Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study"

https://mdr.nims.go.jp/datasets/b4011328-9dea-421e-b86d-05582de37c49

## File

- [BGG_PRL2015_data.tar.xz](https://mdr.nims.go.jp/filesets/b54dcec6-72fb-4916-895b-f35a023b3530/download) ([Detail](https://mdr.nims.go.jp/filesets/b54dcec6-72fb-4916-895b-f35a023b3530.md))
- [README.md](https://mdr.nims.go.jp/filesets/b91b73d0-5ff1-4753-9b94-eedfc7382889/download) ([Detail](https://mdr.nims.go.jp/filesets/b91b73d0-5ff1-4753-9b94-eedfc7382889.md))

## Id

b4011328-9dea-421e-b86d-05582de37c49

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-08-14T16:25:42.015407Z

## Updated at

2026-08-18T06:46:45.410707Z

## Published at

2026-08-18T09:28:37.778405Z

## Doi

https://doi.org/10.48505/nims.6467

## First published url

https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.095501

## Date published

2015-03-04

## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection



## Title

- title: 'Input and Output Data for "Impact of Rattlers on Thermal Conductivity of
    a Thermoelectric Clathrate: A First-Principles Study"'
  title_type: original
  lang: en

## Description

- description: "Input and output data for:\r\n\r\n> T. Tadano, Y. Gohda and S. Tsuneyuki,\r\n>
    *\"Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A
    First-Principles Study\"*,\r\n> **Phys. Rev. Lett. 114, 095501 (2015)** — [doi:10.1103/PhysRevLett.114.095501](https://doi.org/10.1103/PhysRevLett.114.095501)\r\n>
    — preprint [arXiv:1412.5723](https://arxiv.org/abs/1412.5723)\r\n"
  description_type: abstract
  lang: en

## Creator

- name: Terumasa Tadano
  role: author
- name: Yoshihiro Gohda
  role: author
- name: Shinji Tsuneyuki
  role: author

## Contact agent

- name: Terumasa Tadano
  orcid: https://orcid.org/0000-0002-8132-2161
  organization: NIMS

## Publisher

organization: APS

## Managing organization



## Keyword

- subject: Clathrates
  schema: not_defined
- subject: First-principles calculation
  schema: not_defined
- subject: Phonon
  schema: not_defined
- subject: Lattice thermal conductivity
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- title: 'Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate:
    A First-Principles Study'
  identifier: https://doi.org/10.1103/PhysRevLett.114.095501
  identifier_type: DOI
  relation_type: is_supplement_to
  related_item_type: journal_article
- title: 'Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate:
    A First-Principles Study'
  identifier: https://arxiv.org/abs/1412.5723
  identifier_type: URI
  relation_type: is_supplement_to
  related_item_type: journal_article

## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: b54dcec6-72fb-4916-895b-f35a023b3530
  filename: BGG_PRL2015_data.tar.xz
  content_type: application/x-xz
  size: 48543244
  md5: a1a3262eb810305d38163203ecc0eae0
- id: b91b73d0-5ff1-4753-9b94-eedfc7382889
  filename: README.md
  content_type: text/markdown
  size: 17649
  md5: 3887108b718f817afb23e4fce686b06f

## Thumbnail