# Ab-initio phonon calculation for Ba3In2Cl2O5 / I4/mmm (139) / materials id 559933

https://mdr.nims.go.jp/datasets/b3c82062-5a8c-42c3-bc0b-89e2c6d7f0b3

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/0c41af9c-27d3-4c81-beac-71cdf0058a96/download) ([Detail](https://mdr.nims.go.jp/filesets/0c41af9c-27d3-4c81-beac-71cdf0058a96.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/61faf7eb-6004-483f-9dd7-c4b8b1898576/download) ([Detail](https://mdr.nims.go.jp/filesets/61faf7eb-6004-483f-9dd7-c4b8b1898576.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5dd98cee-5461-4bbd-b3ec-56b7c8fae1ab/download) ([Detail](https://mdr.nims.go.jp/filesets/5dd98cee-5461-4bbd-b3ec-56b7c8fae1ab.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/1188e647-77be-478e-8317-088005b96228/download) ([Detail](https://mdr.nims.go.jp/filesets/1188e647-77be-478e-8317-088005b96228.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f183f1ff-8cb6-47d7-ac63-91545f4ce88f/download) ([Detail](https://mdr.nims.go.jp/filesets/f183f1ff-8cb6-47d7-ac63-91545f4ce88f.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16a7e2c2-b113-4d0a-b82a-09b7ada2cac8/download) ([Detail](https://mdr.nims.go.jp/filesets/16a7e2c2-b113-4d0a-b82a-09b7ada2cac8.md))

## Id

b3c82062-5a8c-42c3-bc0b-89e2c6d7f0b3

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-559933

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:16:23.022635Z

## Updated at

2023-05-14T09:47:30.787990Z

## Published at

2023-05-14T14:44:49.756213Z

## 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 Ba3In2Cl2O5 / I4/mmm (139) / materials id
    559933
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba3In2Cl2O5 / I4/mmm (139)
    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: Ba3In2Cl2O5
  schema: not_defined
- subject: I4/mmm (139)
  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-559933/
  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: Ba3In2Cl2O5
  description: Ba3In2Cl2O5
  identifier: mp-559933

## Chemical composition

- identifier: mp-559933
  description: Ba3In2Cl2O5, Z=2

## Structure for specimen

- description: Ba3In2Cl2O5 / I4/mmm (139)
  category_description: Ba3In2Cl2O5 / I4/mmm (139)

## 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: 0c41af9c-27d3-4c81-beac-71cdf0058a96
  filename: band_structure.png
  content_type: image/png
  size: 75329
  md5: a8629f16685b5387a27e84c1a5bcacd6
- id: 61faf7eb-6004-483f-9dd7-c4b8b1898576
  filename: projected_dos.png
  content_type: image/png
  size: 42153
  md5: cbb56893dd6bcae653855e37266d360a
- id: 5dd98cee-5461-4bbd-b3ec-56b7c8fae1ab
  filename: thermal_properties.png
  content_type: image/png
  size: 27124
  md5: 927198034c52e058bc8f277c94c4939c
- id: 1188e647-77be-478e-8317-088005b96228
  filename: total_dos.png
  content_type: image/png
  size: 23475
  md5: b46254953470c141558685234384d8d6
- id: f183f1ff-8cb6-47d7-ac63-91545f4ce88f
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 9332
  md5: '095202bd8d8e35997ff1fe3960bac9b6'
- id: 16a7e2c2-b113-4d0a-b82a-09b7ada2cac8
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 896
  md5: f355999cbfcad349fef02e31992db487

## Thumbnail

fileset_id: 0c41af9c-27d3-4c81-beac-71cdf0058a96
filename: band_structure.png