# Ab-initio phonon calculation for Be3Zn4Si3SO12 / P-43n (218) / materials id 6856

https://mdr.nims.go.jp/datasets/a1a9f57e-6823-44fc-8ab7-18b9b0b33c4d

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/b833db8b-ca29-41bc-b6d8-45c245d8a3d0/download) ([Detail](https://mdr.nims.go.jp/filesets/b833db8b-ca29-41bc-b6d8-45c245d8a3d0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e8bffbff-ab90-42ea-83e2-4ce56d61b7ba/download) ([Detail](https://mdr.nims.go.jp/filesets/e8bffbff-ab90-42ea-83e2-4ce56d61b7ba.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/e62a5b26-4148-4fa7-a03f-500cf8470a2d/download) ([Detail](https://mdr.nims.go.jp/filesets/e62a5b26-4148-4fa7-a03f-500cf8470a2d.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/0c4c14cd-a57c-4949-8bd7-6ce53d5a4c38/download) ([Detail](https://mdr.nims.go.jp/filesets/0c4c14cd-a57c-4949-8bd7-6ce53d5a4c38.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47a1fb27-d98a-4ffc-a4a6-6ea9b989d584/download) ([Detail](https://mdr.nims.go.jp/filesets/47a1fb27-d98a-4ffc-a4a6-6ea9b989d584.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2c30d69-a2d2-40e8-9dcb-9510e03224ff/download) ([Detail](https://mdr.nims.go.jp/filesets/d2c30d69-a2d2-40e8-9dcb-9510e03224ff.md))

## Id

a1a9f57e-6823-44fc-8ab7-18b9b0b33c4d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-6856

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:09:13.517171Z

## Updated at

2023-05-14T09:59:38.423427Z

## Published at

2023-05-14T14:55:18.632928Z

## 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 Be3Zn4Si3SO12 / P-43n (218) / materials
    id 6856
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Be3Zn4Si3SO12 / 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: Be3Zn4Si3SO12
  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-6856/
  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: Be3Zn4Si3SO12
  description: Be3Zn4Si3SO12
  identifier: mp-6856

## Chemical composition

- identifier: mp-6856
  description: Be3Zn4Si3SO12, Z=2

## Structure for specimen

- description: Be3Zn4Si3SO12 / P-43n (218)
  category_description: Be3Zn4Si3SO12 / 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: b833db8b-ca29-41bc-b6d8-45c245d8a3d0
  filename: band_structure.png
  content_type: image/png
  size: 67082
  md5: 510d36455b42161793a1b4ea3fe49d1b
- id: e8bffbff-ab90-42ea-83e2-4ce56d61b7ba
  filename: projected_dos.png
  content_type: image/png
  size: 53958
  md5: 8f453219fc7cf7d35360123fafed4926
- id: e62a5b26-4148-4fa7-a03f-500cf8470a2d
  filename: thermal_properties.png
  content_type: image/png
  size: 28915
  md5: b94dcfc7f35dda877d73da5f54ee90f7
- id: 0c4c14cd-a57c-4949-8bd7-6ce53d5a4c38
  filename: total_dos.png
  content_type: image/png
  size: 29223
  md5: 8a912b0445bad0ec16ce0b98400931f9
- id: 47a1fb27-d98a-4ffc-a4a6-6ea9b989d584
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7472
  md5: 96384673f26b1a77f1883bb250b479ab
- id: d2c30d69-a2d2-40e8-9dcb-9510e03224ff
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1012
  md5: 6631f0c6118a7719a73ef72f9a6659ca

## Thumbnail

fileset_id: b833db8b-ca29-41bc-b6d8-45c245d8a3d0
filename: band_structure.png