# Phono3py input data to calculate lattice thermal conductvities for rocksalt-PbTe

https://mdr.nims.go.jp/datasets/130e57b5-5688-4f48-abc7-6d9b48cd9a56

## File

- [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/dbe08214-e65d-44eb-bcd9-877a6b178f38/download) ([Detail](https://mdr.nims.go.jp/filesets/dbe08214-e65d-44eb-bcd9-877a6b178f38.md))
- [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/3cb72a1f-640a-4cc1-9be1-ca5f4dc8b1b4/download) ([Detail](https://mdr.nims.go.jp/filesets/3cb72a1f-640a-4cc1-9be1-ca5f4dc8b1b4.md))

## Id

130e57b5-5688-4f48-abc7-6d9b48cd9a56

## Local identifier

identifier: 1b6885e9-9e3c-4bc7-b73f-5c6e0800083a/rocksalt-PbTe

## Visibility

open_to_public

## State

published

## Created at

2024-01-23T04:45:54.131720Z

## Updated at

2024-01-28T07:16:16.587367Z

## Published at

2024-01-28T23:31:40.170981Z

## Doi



## First published url



## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

authors_original

## Collection

- id: e85f8f40-d810-42ae-91c4-0a07b9641219
  identifier: https://mdr.nims.go.jp/pid/e85f8f40-d810-42ae-91c4-0a07b9641219
  title: Lattice thermal conductivity calculation datasets for 103 binary compounds
    by finite displacement method

## Title

- title: Phono3py input data to calculate lattice thermal conductvities for rocksalt-PbTe
  title_type: original
  lang: en

## Description

- description: "Phono3py input data used to calculate the lattice thermal conductivities
    of\nrocksalt-PbTe in Fig.17 of the paper https://doi.org/10.7566/JPSJ.92.012001.\nVisit
    phono3py web site to find how to use this data. \n"
  description_type: abstract
  lang: en
- description: |
    Forces and parameters required for non-analytical term correction (Born
    effective charges and dielectric constants) were calculated using VASP code.
    Input configurations are found in vasp-settings.tar.xz. Unit cell and
    supercell size are found in phono3py_params.yaml.xz. Structure optimization
    and calculation of Born effective charges and dielectric constants were
    performed using the unit cell structure but not the primitive cell.
  description_type: abstract
  lang: en

## Creator

- name: Atsushi Togo
  role: author
  orcid: https://orcid.org/0000-0001-8393-9766
  organization: National Institute for Materials Science
  department: Center for Basic Research on Materials
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: CBRM
ror: https://ror.org/026v1ze26

## Keyword

- subject: Phonon
  schema: not_defined
- subject: rocksalt-PbTe
  schema: not_defined

## Rights

- description: Creative Commons Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: simulation

## Embargo



## Journal



## Conference



## Related item

- identifier: https://phonopy.github.io/phono3py/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- description: Supported by MEXT Japan through ESISM (Elements Strategy Initiative
    for Structural Materials) of Kyoto University

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: rocksalt-PbTe
  description: rocksalt-PbTe

## Chemical composition

- identifier: rocksalt-PbTe
  description: rocksalt-PbTe

## Structure for specimen

- description: rocksalt-PbTe
  category_description: rocksalt-PbTe

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in https://doi.org/10.7566/JPSJ.92.012001
  category_description: First principles anharmonic phonon calculation

## Energy level/transition state



## Software

- name: phono3py
  identifier: https://github.com/phonopy/phono3py
- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: VASP
  identifier: https://www.vasp.at/

## Custom property



## Fileset

- id: dbe08214-e65d-44eb-bcd9-877a6b178f38
  filename: phono3py_params.yaml.xz
  content_type: application/x-xz
  size: 73964
  md5: bb52f5068763d942f80e921399d229d7
- id: 3cb72a1f-640a-4cc1-9be1-ca5f4dc8b1b4
  filename: vasp-settings.tar.xz
  content_type: application/x-xz
  size: 704
  md5: da3279b607e5635f14f634dd4b8c4823

## Thumbnail

fileset_id: dbe08214-e65d-44eb-bcd9-877a6b178f38
filename: phono3py_params.yaml.xz