# Phono3py input data to calculate lattice thermal conductvities for wurtzite-InP

https://mdr.nims.go.jp/datasets/5e1637fd-4ca2-421f-8115-700770c9bece

## File

- [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/76f73ea2-73ed-494f-8ba3-2f129b2bcd2e/download) ([Detail](https://mdr.nims.go.jp/filesets/76f73ea2-73ed-494f-8ba3-2f129b2bcd2e.md))
- [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/2166bd40-f7f9-48f6-ad2d-fa940a14945b/download) ([Detail](https://mdr.nims.go.jp/filesets/2166bd40-f7f9-48f6-ad2d-fa940a14945b.md))

## Id

5e1637fd-4ca2-421f-8115-700770c9bece

## Local identifier

identifier: 1b6885e9-9e3c-4bc7-b73f-5c6e0800083a/wurtzite-InP

## Visibility

open_to_public

## State

published

## Created at

2024-01-23T04:48:25.640360Z

## Updated at

2024-01-28T07:18:46.336504Z

## Published at

2024-01-28T23:33:47.359125Z

## 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 wurtzite-InP
  title_type: original
  lang: en

## Description

- 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
- description: "Phono3py input data used to calculate the lattice thermal conductivities
    of\nwurtzite-InP 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

## 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: wurtzite-InP
  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: wurtzite-InP
  description: wurtzite-InP

## Chemical composition

- identifier: wurtzite-InP
  description: wurtzite-InP

## Structure for specimen

- description: wurtzite-InP
  category_description: wurtzite-InP

## 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: 76f73ea2-73ed-494f-8ba3-2f129b2bcd2e
  filename: phono3py_params.yaml.xz
  content_type: application/x-xz
  size: 877540
  md5: b4ce2fd943c0cdd8036874eec7d83a7a
- id: 2166bd40-f7f9-48f6-ad2d-fa940a14945b
  filename: vasp-settings.tar.xz
  content_type: application/x-xz
  size: 700
  md5: 20ac1f4bab5b3f7978b8be7bff981209

## Thumbnail

fileset_id: 76f73ea2-73ed-494f-8ba3-2f129b2bcd2e
filename: phono3py_params.yaml.xz