# Ab-initio phonon calculation for Be3Cd4Si3SeO12 / P-43n (218) / materials id 16793

https://mdr.nims.go.jp/datasets/d98d9971-331e-42a0-9903-e2dec4349658

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/47252666-8dc8-48d0-b96b-a7cc90deedf0/download) ([Detail](https://mdr.nims.go.jp/filesets/47252666-8dc8-48d0-b96b-a7cc90deedf0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/12f46c66-9820-4dee-8742-6c78d485dc5e/download) ([Detail](https://mdr.nims.go.jp/filesets/12f46c66-9820-4dee-8742-6c78d485dc5e.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4b997c08-a750-4924-858b-a9fb3dbb7eb0/download) ([Detail](https://mdr.nims.go.jp/filesets/4b997c08-a750-4924-858b-a9fb3dbb7eb0.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fc9c00e1-3202-41c9-b9ab-80e54bb54b90/download) ([Detail](https://mdr.nims.go.jp/filesets/fc9c00e1-3202-41c9-b9ab-80e54bb54b90.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5c10531-1335-4178-a1af-dd9fcaa2dd41/download) ([Detail](https://mdr.nims.go.jp/filesets/b5c10531-1335-4178-a1af-dd9fcaa2dd41.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96fcf7bc-f784-4442-85af-72d308c80f01/download) ([Detail](https://mdr.nims.go.jp/filesets/96fcf7bc-f784-4442-85af-72d308c80f01.md))

## Id

d98d9971-331e-42a0-9903-e2dec4349658

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-16793

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:23:10.858298Z

## Updated at

2023-05-14T09:32:15.483217Z

## Published at

2023-05-14T15:10:09.972560Z

## 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 Be3Cd4Si3SeO12 / P-43n (218) / materials
    id 16793
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Be3Cd4Si3SeO12 / 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: Be3Cd4Si3SeO12
  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-16793/
  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: Be3Cd4Si3SeO12
  description: Be3Cd4Si3SeO12
  identifier: mp-16793

## Chemical composition

- identifier: mp-16793
  description: Be3Cd4Si3SeO12, Z=2

## Structure for specimen

- description: Be3Cd4Si3SeO12 / P-43n (218)
  category_description: Be3Cd4Si3SeO12 / 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: 47252666-8dc8-48d0-b96b-a7cc90deedf0
  filename: band_structure.png
  content_type: image/png
  size: 65921
  md5: 61639a57962f33b01c0d79d67256f977
- id: 12f46c66-9820-4dee-8742-6c78d485dc5e
  filename: projected_dos.png
  content_type: image/png
  size: 39341
  md5: e442b8f83ae923bcc5e6c96be5f5b996
- id: 4b997c08-a750-4924-858b-a9fb3dbb7eb0
  filename: thermal_properties.png
  content_type: image/png
  size: 29832
  md5: 653021c223b58ee275db55386de047d7
- id: fc9c00e1-3202-41c9-b9ab-80e54bb54b90
  filename: total_dos.png
  content_type: image/png
  size: 23980
  md5: fbce3f984870d23c9f5b6663759875cc
- id: b5c10531-1335-4178-a1af-dd9fcaa2dd41
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7380
  md5: 61f2586f3271492be58f8d61f4e9b980
- id: 96fcf7bc-f784-4442-85af-72d308c80f01
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1004
  md5: 51a8fa4b2592005523dbd67ae8d83f10

## Thumbnail

fileset_id: 47252666-8dc8-48d0-b96b-a7cc90deedf0
filename: band_structure.png