# Ab-initio phonon calculation for Ba2I2O / Ibam (72) / materials id 551835

https://mdr.nims.go.jp/datasets/c2a252cd-b70e-44ba-87d4-2a915c27ae8d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/b04db545-51db-4338-ae52-ce44d76d0d67/download) ([Detail](https://mdr.nims.go.jp/filesets/b04db545-51db-4338-ae52-ce44d76d0d67.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/199c346c-1bf6-4775-83f5-886dce2b7d5f/download) ([Detail](https://mdr.nims.go.jp/filesets/199c346c-1bf6-4775-83f5-886dce2b7d5f.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/36fbe1e5-c6d0-4a4e-a700-27bb9b033b7d/download) ([Detail](https://mdr.nims.go.jp/filesets/36fbe1e5-c6d0-4a4e-a700-27bb9b033b7d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2001ac6d-5c54-4215-8c8e-2ad20d68a37e/download) ([Detail](https://mdr.nims.go.jp/filesets/2001ac6d-5c54-4215-8c8e-2ad20d68a37e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7c877b3-97f6-435b-8a96-31c4c5238a01/download) ([Detail](https://mdr.nims.go.jp/filesets/f7c877b3-97f6-435b-8a96-31c4c5238a01.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd746508-8644-4e50-a10d-34dad0be30e7/download) ([Detail](https://mdr.nims.go.jp/filesets/fd746508-8644-4e50-a10d-34dad0be30e7.md))

## Id

c2a252cd-b70e-44ba-87d4-2a915c27ae8d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-551835

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:46:13.843360Z

## Updated at

2023-05-14T09:51:47.552460Z

## Published at

2023-05-14T14:40:39.654001Z

## 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 Ba2I2O / Ibam (72) / materials id 551835
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2I2O / Ibam (72)
    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: Ba2I2O
  schema: not_defined
- subject: Ibam (72)
  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-551835/
  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: Ba2I2O
  description: Ba2I2O
  identifier: mp-551835

## Chemical composition

- identifier: mp-551835
  description: Ba2I2O, Z=4

## Structure for specimen

- description: Ba2I2O / Ibam (72)
  category_description: Ba2I2O / Ibam (72)

## 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: b04db545-51db-4338-ae52-ce44d76d0d67
  filename: band_structure.png
  content_type: image/png
  size: 60134
  md5: 366da3485c9acf306278607250b55cfb
- id: 199c346c-1bf6-4775-83f5-886dce2b7d5f
  filename: projected_dos.png
  content_type: image/png
  size: 32286
  md5: 3b3ee5b27287fd85303672f7facf2b3b
- id: 36fbe1e5-c6d0-4a4e-a700-27bb9b033b7d
  filename: thermal_properties.png
  content_type: image/png
  size: 27162
  md5: 701549cd24de6211965465628d1cb7a3
- id: 2001ac6d-5c54-4215-8c8e-2ad20d68a37e
  filename: total_dos.png
  content_type: image/png
  size: 21509
  md5: 77b845719a856b9fdb42bc24d9899c1a
- id: f7c877b3-97f6-435b-8a96-31c4c5238a01
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 12092
  md5: 40babc80241e4c37d899da56648f4b2f
- id: fd746508-8644-4e50-a10d-34dad0be30e7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 876
  md5: baedfcc633c299c26bed8202709e6970

## Thumbnail

fileset_id: b04db545-51db-4338-ae52-ce44d76d0d67
filename: band_structure.png