# Ab-initio phonon calculation for Na4Al3Si3IO12 / P-43n (218) / materials id 23655

https://mdr.nims.go.jp/datasets/680d8772-7fef-4408-84f0-41764a7a2406

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/95c7f0df-4656-4cce-9548-da63e3ef449f/download) ([Detail](https://mdr.nims.go.jp/filesets/95c7f0df-4656-4cce-9548-da63e3ef449f.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9914437f-42e3-4c95-a15a-17719e525af2/download) ([Detail](https://mdr.nims.go.jp/filesets/9914437f-42e3-4c95-a15a-17719e525af2.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6c4d1d5c-2632-4bfc-a117-f9f78b3e5200/download) ([Detail](https://mdr.nims.go.jp/filesets/6c4d1d5c-2632-4bfc-a117-f9f78b3e5200.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/06649099-95fc-4b54-b7ad-6fb43dda7229/download) ([Detail](https://mdr.nims.go.jp/filesets/06649099-95fc-4b54-b7ad-6fb43dda7229.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/572cd891-4433-4484-a3b3-f5f8ac529b20/download) ([Detail](https://mdr.nims.go.jp/filesets/572cd891-4433-4484-a3b3-f5f8ac529b20.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/265d3160-ddd7-4dc2-8c92-046d8e2c9d7f/download) ([Detail](https://mdr.nims.go.jp/filesets/265d3160-ddd7-4dc2-8c92-046d8e2c9d7f.md))

## Id

680d8772-7fef-4408-84f0-41764a7a2406

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-23655

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:45:23.291384Z

## Updated at

2023-05-14T09:42:41.260712Z

## Published at

2023-05-14T14:36:14.642649Z

## 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 Na4Al3Si3IO12 / P-43n (218) / materials
    id 23655
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na4Al3Si3IO12 / 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: Na4Al3Si3IO12
  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-23655/
  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: Na4Al3Si3IO12
  description: Na4Al3Si3IO12
  identifier: mp-23655

## Chemical composition

- identifier: mp-23655
  description: Na4Al3Si3IO12, Z=2

## Structure for specimen

- description: Na4Al3Si3IO12 / P-43n (218)
  category_description: Na4Al3Si3IO12 / 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: 95c7f0df-4656-4cce-9548-da63e3ef449f
  filename: band_structure.png
  content_type: image/png
  size: 60932
  md5: 5189886d11196d5aee2fe5fcfe07b318
- id: 9914437f-42e3-4c95-a15a-17719e525af2
  filename: projected_dos.png
  content_type: image/png
  size: 34793
  md5: 0b3cbcb1862e61073b693223427275fa
- id: 6c4d1d5c-2632-4bfc-a117-f9f78b3e5200
  filename: thermal_properties.png
  content_type: image/png
  size: 28922
  md5: f32d9bf466c13130cf5d25365926ceec
- id: '06649099-95fc-4b54-b7ad-6fb43dda7229'
  filename: total_dos.png
  content_type: image/png
  size: 24090
  md5: f2f9ff2f0686d97e1f255a6ccb2e9cd6
- id: 572cd891-4433-4484-a3b3-f5f8ac529b20
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7348
  md5: 254fabd575d75230807f7357b951b56d
- id: 265d3160-ddd7-4dc2-8c92-046d8e2c9d7f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1012
  md5: 587009ee447f16b700d3bb12d3802859

## Thumbnail

fileset_id: 95c7f0df-4656-4cce-9548-da63e3ef449f
filename: band_structure.png