# Ab-initio phonon calculation for BaLiH3 / Pm-3m (221) / materials id 23818

https://mdr.nims.go.jp/datasets/7d2ad547-2817-4ad6-a296-78dbcbe6227b

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/d37a6083-7baa-4348-b502-8f8ae84c8b47/download) ([Detail](https://mdr.nims.go.jp/filesets/d37a6083-7baa-4348-b502-8f8ae84c8b47.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/dd6d2d9e-33c0-4443-9a84-8ef154ac94f9/download) ([Detail](https://mdr.nims.go.jp/filesets/dd6d2d9e-33c0-4443-9a84-8ef154ac94f9.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/5d65d9fc-060b-4827-bffd-259701030d53/download) ([Detail](https://mdr.nims.go.jp/filesets/5d65d9fc-060b-4827-bffd-259701030d53.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a00629e0-06af-4c5a-8343-c77f180e67fb/download) ([Detail](https://mdr.nims.go.jp/filesets/a00629e0-06af-4c5a-8343-c77f180e67fb.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91abea80-770e-4706-ae08-55c66f7123a3/download) ([Detail](https://mdr.nims.go.jp/filesets/91abea80-770e-4706-ae08-55c66f7123a3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7dbf499-04a5-4385-9d03-e50093f601fb/download) ([Detail](https://mdr.nims.go.jp/filesets/c7dbf499-04a5-4385-9d03-e50093f601fb.md))

## Id

7d2ad547-2817-4ad6-a296-78dbcbe6227b

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23818

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:46:38.767202Z

## Updated at

2023-05-14T09:44:07.715898Z

## Published at

2023-05-14T15:13:14.856796Z

## 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 BaLiH3 / Pm-3m (221) / materials id 23818
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BaLiH3 / Pm-3m (221)
    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: BaLiH3
  schema: not_defined
- subject: Pm-3m (221)
  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-23818/
  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: BaLiH3
  description: BaLiH3
  identifier: mp-23818

## Chemical composition

- identifier: mp-23818
  description: BaLiH3, Z=1

## Structure for specimen

- description: BaLiH3 / Pm-3m (221)
  category_description: BaLiH3 / Pm-3m (221)

## 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: d37a6083-7baa-4348-b502-8f8ae84c8b47
  filename: band_structure.png
  content_type: image/png
  size: 44599
  md5: 4156162275e8c38783dbbb9022293d19
- id: dd6d2d9e-33c0-4443-9a84-8ef154ac94f9
  filename: projected_dos.png
  content_type: image/png
  size: 30863
  md5: c26478baa96f3e64afa29c996489aec1
- id: 5d65d9fc-060b-4827-bffd-259701030d53
  filename: thermal_properties.png
  content_type: image/png
  size: 27993
  md5: bf331c920eb828a4a446ed5062bf2090
- id: a00629e0-06af-4c5a-8343-c77f180e67fb
  filename: total_dos.png
  content_type: image/png
  size: 23957
  md5: 46c68c1ecb22b129e38929dd0ad32cba
- id: 91abea80-770e-4706-ae08-55c66f7123a3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 3348
  md5: 2e8efccacda4adcf3b1d29fc4094bba3
- id: c7dbf499-04a5-4385-9d03-e50093f601fb
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 744
  md5: 98480e14607d6df553bff949cbfe64e9

## Thumbnail

fileset_id: d37a6083-7baa-4348-b502-8f8ae84c8b47
filename: band_structure.png