# Ab-initio phonon calculation for Zr3InF15 / R-3c (167) / materials id 34291

https://mdr.nims.go.jp/datasets/56c7647f-c00b-4183-bd04-d60d05fa5e3e

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/31820601-8d79-4062-a5cd-e366bc50c8ae/download) ([Detail](https://mdr.nims.go.jp/filesets/31820601-8d79-4062-a5cd-e366bc50c8ae.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/47510a1c-9258-4e88-aa3b-7752cee5d8c4/download) ([Detail](https://mdr.nims.go.jp/filesets/47510a1c-9258-4e88-aa3b-7752cee5d8c4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9d7e002d-f78b-48dc-b27e-317149f8e6c1/download) ([Detail](https://mdr.nims.go.jp/filesets/9d7e002d-f78b-48dc-b27e-317149f8e6c1.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/bc26b0b9-5dd5-45b3-92b4-ae57b0924987/download) ([Detail](https://mdr.nims.go.jp/filesets/bc26b0b9-5dd5-45b3-92b4-ae57b0924987.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f906e66-a199-4179-9130-cb9a4c09be96/download) ([Detail](https://mdr.nims.go.jp/filesets/1f906e66-a199-4179-9130-cb9a4c09be96.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da633ec3-0f7c-4ba0-80f3-d8c51f42d227/download) ([Detail](https://mdr.nims.go.jp/filesets/da633ec3-0f7c-4ba0-80f3-d8c51f42d227.md))

## Id

56c7647f-c00b-4183-bd04-d60d05fa5e3e

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-34291

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:20:47.292903Z

## Updated at

2023-05-14T09:50:32.692335Z

## Published at

2023-05-14T14:38:06.544009Z

## Doi



## First published url

http://phonondb.mtl.kyoto-u.ac.jp/

## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: d7aab932-8512-4b9a-b93d-b61f6e5e7019
  identifier: https://mdr.nims.go.jp/pid/d7aab932-8512-4b9a-b93d-b61f6e5e7019
  title: MDR phonon calculation database

## Title

- title: Ab-initio phonon calculation for Zr3InF15 / R-3c (167) / materials id 34291
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Zr3InF15 / R-3c (167)
    Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw data are presented.
    The initial crystal structure used to perform phonon calculation is obtained from the Materials Project using
    pymatgen MPRester. The phonon band structure paths are determined using SeeK-path.
  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: MaDIS
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: NIMS
  ror: https://ror.org/026v1ze26

## Publisher

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

## Managing organization

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

## Keyword

- subject: Phonon
  schema: not_defined
- subject: Zr3InF15
  schema: not_defined
- subject: R-3c (167)
  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://www.materialsproject.org/materials/mp-34291/
  identifier_type: URI
  relation_type: refers
  related_item_type: dataset

## Funding

- funder_name: MEXT
  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: Zr3InF15
  description: Zr3InF15
  identifier: mp-34291

## Chemical composition

- identifier: mp-34291
  description: Zr3InF15, Z=6

## Structure for specimen

- description: Zr3InF15 / R-3c (167)
  category_description: Zr3InF15 / R-3c (167)

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method

- description: Calculation details are found in the phonon raw data.
  category_description: First principles phonon calculation

## Energy level/transition state



## Software

- 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: 31820601-8d79-4062-a5cd-e366bc50c8ae
  filename: band_structure.png
  content_type: image/png
  size: 68733
  md5: 1e6ac3e939a7db3394d4d2a541cbaaec
- id: 47510a1c-9258-4e88-aa3b-7752cee5d8c4
  filename: projected_dos.png
  content_type: image/png
  size: 57473
  md5: 0ab063f2392fd65b3e715769a3638548
- id: 9d7e002d-f78b-48dc-b27e-317149f8e6c1
  filename: thermal_properties.png
  content_type: image/png
  size: 29372
  md5: '027108f51c2142203cc95882e2947316'
- id: bc26b0b9-5dd5-45b3-92b4-ae57b0924987
  filename: total_dos.png
  content_type: image/png
  size: 27055
  md5: 06d2166d2efc9840b94d4e12fc129882
- id: 1f906e66-a199-4179-9130-cb9a4c09be96
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 25544
  md5: 1bc18a2568b714af1d1c483fc5e397cc
- id: da633ec3-0f7c-4ba0-80f3-d8c51f42d227
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1588
  md5: 803b5bf449191088bf28d3b937ffda40

## Thumbnail

fileset_id: 31820601-8d79-4062-a5cd-e366bc50c8ae
filename: band_structure.png