# Ab-initio phonon calculation for Ba2LaCl7 / C2/c (15) / materials id 756251

https://mdr.nims.go.jp/datasets/1a1610c5-8785-453e-b37e-67904efca79a

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6a029f6a-a66f-4708-8ea1-4a162f9dd05d/download) ([Detail](https://mdr.nims.go.jp/filesets/6a029f6a-a66f-4708-8ea1-4a162f9dd05d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/8bd46fa9-6756-4ba2-a79a-3e9645ac847c/download) ([Detail](https://mdr.nims.go.jp/filesets/8bd46fa9-6756-4ba2-a79a-3e9645ac847c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/46843f42-ba21-4a55-b2d9-9ec8c6618f1d/download) ([Detail](https://mdr.nims.go.jp/filesets/46843f42-ba21-4a55-b2d9-9ec8c6618f1d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/bf9bc03f-9abf-4f59-8c3f-814a853acdb5/download) ([Detail](https://mdr.nims.go.jp/filesets/bf9bc03f-9abf-4f59-8c3f-814a853acdb5.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35bdb101-9285-496f-8a4e-51f1d2202276/download) ([Detail](https://mdr.nims.go.jp/filesets/35bdb101-9285-496f-8a4e-51f1d2202276.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3db38333-95b1-4c8b-bde9-80f1e56bb7ed/download) ([Detail](https://mdr.nims.go.jp/filesets/3db38333-95b1-4c8b-bde9-80f1e56bb7ed.md))

## Id

1a1610c5-8785-453e-b37e-67904efca79a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-756251

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:28:28.606350Z

## Updated at

2023-05-14T09:54:22.930892Z

## Published at

2023-05-14T14:57:55.477405Z

## 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 Ba2LaCl7 / C2/c (15) / materials id 756251
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Ba2LaCl7 / 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: Ba2LaCl7
  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-756251/
  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: Ba2LaCl7
  description: Ba2LaCl7
  identifier: mp-756251

## Chemical composition

- identifier: mp-756251
  description: Ba2LaCl7, Z=4

## Structure for specimen

- description: Ba2LaCl7 / C2/c (15)
  category_description: Ba2LaCl7 / 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: 6a029f6a-a66f-4708-8ea1-4a162f9dd05d
  filename: band_structure.png
  content_type: image/png
  size: 110074
  md5: 85dca092be86ff260c19893d41ff9927
- id: 8bd46fa9-6756-4ba2-a79a-3e9645ac847c
  filename: projected_dos.png
  content_type: image/png
  size: 53374
  md5: cf47b76a6cbf44463da0fe5d30c147ef
- id: 46843f42-ba21-4a55-b2d9-9ec8c6618f1d
  filename: thermal_properties.png
  content_type: image/png
  size: 26659
  md5: dbc3219be1250d78b48c77e8a9370475
- id: bf9bc03f-9abf-4f59-8c3f-814a853acdb5
  filename: total_dos.png
  content_type: image/png
  size: 26961
  md5: e18db96fae7b5df6ceb1d6a2c4b96062
- id: 35bdb101-9285-496f-8a4e-51f1d2202276
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24860
  md5: 73ccf8ff0e369e13033415fa889d0bad
- id: 3db38333-95b1-4c8b-bde9-80f1e56bb7ed
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1012
  md5: b70231890f285975980f8a9ebe86b95c

## Thumbnail

fileset_id: 6a029f6a-a66f-4708-8ea1-4a162f9dd05d
filename: band_structure.png