# Phono3py input data to calculate lattice thermal conductivities for rocksalt-KH (PBE)

https://mdr.nims.go.jp/datasets/db2f815c-7fbb-4877-abfa-c2863fe1cedb

## File

- [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/51ac89e2-a163-4c52-942b-968416fe40c4/download) ([Detail](https://mdr.nims.go.jp/filesets/51ac89e2-a163-4c52-942b-968416fe40c4.md))
- [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/133221e3-db0a-4a72-9be8-e2b8d0094fb9/download) ([Detail](https://mdr.nims.go.jp/filesets/133221e3-db0a-4a72-9be8-e2b8d0094fb9.md))

## Id

db2f815c-7fbb-4877-abfa-c2863fe1cedb

## Local identifier

identifier: c7e33c09-4268-46f9-9ee4-ce868d8d686c/rocksalt-KH

## Visibility

open_to_public

## State

published

## Created at

2025-10-14T08:43:57.002468Z

## Updated at

2025-10-27T07:34:10.005991Z

## Published at

2025-10-27T07:19:23.084508Z

## Doi



## First published url



## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

authors_original

## Collection

- id: 7638bc71-dbb9-4db5-b651-29df96478ca7
  identifier: https://mdr.nims.go.jp/pid/7638bc71-dbb9-4db5-b651-29df96478ca7
  title: Lattice thermal conductivity calculation datasets for 103 binary compounds
    by finite displacement method (PBE)

## Title

- title: Phono3py input data to calculate lattice thermal conductivities for rocksalt-KH
    (PBE)
  title_type: original
  lang: en

## Description

- description: |
    Phono3py input data used to calculate the lattice thermal conductivities
    of rocksalt-KH in the paper https://doi.org/10.1103/PhysRevLett.115.205901.
    Visit phono3py web site to find how to use this data.
  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
    with PBE. 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
- description: |
    Phono3py input data used to calculate the lattice thermal conductivities
    of rocksalt-KH in the paper https://doi.org/10.1103/PhysRevLett.115.205901.
    Visit phono3py web site to find how to use this data.
  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
    with PBE. 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-KH
  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: software

## 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-KH
  description: rocksalt-KH

## Chemical composition

- identifier: rocksalt-KH
  description: rocksalt-KH

## Structure for specimen

- description: rocksalt-KH
  category_description: rocksalt-KH

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in https://doi.org/10.1103/PhysRevLett.115.205901
  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: 51ac89e2-a163-4c52-942b-968416fe40c4
  filename: phono3py_params.yaml.xz
  content_type: application/x-xz
  size: 70300
  md5: 289ad86a2ecb58e945b2e251d4a44584
- id: 133221e3-db0a-4a72-9be8-e2b8d0094fb9
  filename: vasp-settings.tar.xz
  content_type: application/x-xz
  size: 708
  md5: 418985bf4de5d7e1c263ca13e16207db

## Thumbnail

fileset_id: 51ac89e2-a163-4c52-942b-968416fe40c4
filename: phono3py_params.yaml.xz