# Ab-initio phonon calculation for Ba2In2O5 / C2/c (15) / materials id 752827

https://mdr.nims.go.jp/datasets/a8ae66ad-55f3-4e6c-b2da-5e74b5ff068c

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/3a8b0c48-0688-4671-8d6e-896900a8b63c/download) ([Detail](https://mdr.nims.go.jp/filesets/3a8b0c48-0688-4671-8d6e-896900a8b63c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9d70bd31-93a5-4024-8832-ee788c0ca9c4/download) ([Detail](https://mdr.nims.go.jp/filesets/9d70bd31-93a5-4024-8832-ee788c0ca9c4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d61211c6-3fd8-4c95-8b10-43a348a3072f/download) ([Detail](https://mdr.nims.go.jp/filesets/d61211c6-3fd8-4c95-8b10-43a348a3072f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/21c19cd6-f5a1-482e-8dfe-db24b5529778/download) ([Detail](https://mdr.nims.go.jp/filesets/21c19cd6-f5a1-482e-8dfe-db24b5529778.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3827cf9e-7043-47c3-be46-e29b2676673a/download) ([Detail](https://mdr.nims.go.jp/filesets/3827cf9e-7043-47c3-be46-e29b2676673a.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72e99508-9fb1-4e68-ae78-c38c152baef4/download) ([Detail](https://mdr.nims.go.jp/filesets/72e99508-9fb1-4e68-ae78-c38c152baef4.md))

## Id

a8ae66ad-55f3-4e6c-b2da-5e74b5ff068c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-752827

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:19:19.294896Z

## Updated at

2023-05-14T09:58:57.803615Z

## Published at

2023-05-14T14:56:57.585836Z

## 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 Ba2In2O5 / C2/c (15) / materials id 752827
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2In2O5 / C2/c (15)
    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: Ba2In2O5
  schema: not_defined
- subject: C2/c (15)
  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-752827/
  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: Ba2In2O5
  description: Ba2In2O5
  identifier: mp-752827

## Chemical composition

- identifier: mp-752827
  description: Ba2In2O5, Z=4

## Structure for specimen

- description: Ba2In2O5 / C2/c (15)
  category_description: Ba2In2O5 / C2/c (15)

## 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: 3a8b0c48-0688-4671-8d6e-896900a8b63c
  filename: band_structure.png
  content_type: image/png
  size: 106424
  md5: 3b5394625da9f29d108edfea0f111f74
- id: 9d70bd31-93a5-4024-8832-ee788c0ca9c4
  filename: projected_dos.png
  content_type: image/png
  size: 53385
  md5: 14492041552b606c0616330b7797bb50
- id: d61211c6-3fd8-4c95-8b10-43a348a3072f
  filename: thermal_properties.png
  content_type: image/png
  size: 25675
  md5: eaa62618f484a0570d29bcf654d918f6
- id: 21c19cd6-f5a1-482e-8dfe-db24b5529778
  filename: total_dos.png
  content_type: image/png
  size: 26463
  md5: cf63e2f9a3dd8f5690c977243f98fae6
- id: 3827cf9e-7043-47c3-be46-e29b2676673a
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 39980
  md5: a0de81e80f6830b1723afdbb6885f9e2
- id: 72e99508-9fb1-4e68-ae78-c38c152baef4
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 940
  md5: 2547531bffe0dc04b31c91d6488812c8

## Thumbnail

fileset_id: 3a8b0c48-0688-4671-8d6e-896900a8b63c
filename: band_structure.png