# Ab-initio phonon calculation for Li4Be3As3ClO12 / P-43n (218) / materials id 560072

https://mdr.nims.go.jp/datasets/1ad3fb09-0248-4ff6-8c65-50b78743c845

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/97a88a65-3057-4735-a2fc-db0b6a813e49/download) ([Detail](https://mdr.nims.go.jp/filesets/97a88a65-3057-4735-a2fc-db0b6a813e49.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/997b3989-f1d5-48ab-a68a-d726dae77e4d/download) ([Detail](https://mdr.nims.go.jp/filesets/997b3989-f1d5-48ab-a68a-d726dae77e4d.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7b0b8f3c-5e04-43fc-a728-376ebc4554d6/download) ([Detail](https://mdr.nims.go.jp/filesets/7b0b8f3c-5e04-43fc-a728-376ebc4554d6.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a6a1b051-2d7c-40f4-a4c6-e64cccaeec08/download) ([Detail](https://mdr.nims.go.jp/filesets/a6a1b051-2d7c-40f4-a4c6-e64cccaeec08.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c65e586-afe8-4618-85b2-d63bc7bd6c83/download) ([Detail](https://mdr.nims.go.jp/filesets/9c65e586-afe8-4618-85b2-d63bc7bd6c83.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bc663b8-9cf9-4e74-94b2-0a346b37d47b/download) ([Detail](https://mdr.nims.go.jp/filesets/9bc663b8-9cf9-4e74-94b2-0a346b37d47b.md))

## Id

1ad3fb09-0248-4ff6-8c65-50b78743c845

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-560072

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:17:10.088766Z

## Updated at

2023-05-14T09:49:07.374270Z

## Published at

2023-05-14T14:44:56.532796Z

## 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 Li4Be3As3ClO12 / P-43n (218) / materials
    id 560072
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li4Be3As3ClO12 / P-43n (218)
    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: Li4Be3As3ClO12
  schema: not_defined
- subject: P-43n (218)
  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-560072/
  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: Li4Be3As3ClO12
  description: Li4Be3As3ClO12
  identifier: mp-560072

## Chemical composition

- identifier: mp-560072
  description: Li4Be3As3ClO12, Z=2

## Structure for specimen

- description: Li4Be3As3ClO12 / P-43n (218)
  category_description: Li4Be3As3ClO12 / P-43n (218)

## 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: 97a88a65-3057-4735-a2fc-db0b6a813e49
  filename: band_structure.png
  content_type: image/png
  size: 67375
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- id: 997b3989-f1d5-48ab-a68a-d726dae77e4d
  filename: projected_dos.png
  content_type: image/png
  size: 42655
  md5: 7fa3c3e5c568134a883a72dee2094896
- id: 7b0b8f3c-5e04-43fc-a728-376ebc4554d6
  filename: thermal_properties.png
  content_type: image/png
  size: 30159
  md5: 1085e40f518742556d6b7ee591bc4838
- id: a6a1b051-2d7c-40f4-a4c6-e64cccaeec08
  filename: total_dos.png
  content_type: image/png
  size: 26206
  md5: a6ce38958dc791b66e37855855ab4eac
- id: 9c65e586-afe8-4618-85b2-d63bc7bd6c83
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7344
  md5: e2def072e2937d1dd4fa243341255d1a
- id: 9bc663b8-9cf9-4e74-94b2-0a346b37d47b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1012
  md5: d577a774eb1b5ad97af07f11695f51f3

## Thumbnail

fileset_id: 97a88a65-3057-4735-a2fc-db0b6a813e49
filename: band_structure.png