# Ab-initio phonon calculation for NaTi2Ga5O12 / Pbam (55) / materials id 554441

https://mdr.nims.go.jp/datasets/04b2fc31-ab33-49b7-9ae0-071a6cfde5c8

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/218dbb01-dc3a-43d1-a42b-d50ade03b7bc/download) ([Detail](https://mdr.nims.go.jp/filesets/218dbb01-dc3a-43d1-a42b-d50ade03b7bc.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/9e37b2d2-c026-4808-aa16-b9b24e89228b/download) ([Detail](https://mdr.nims.go.jp/filesets/9e37b2d2-c026-4808-aa16-b9b24e89228b.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7c745344-44de-482c-8b5f-af272aa882db/download) ([Detail](https://mdr.nims.go.jp/filesets/7c745344-44de-482c-8b5f-af272aa882db.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c4e67a48-2a70-44ad-bf20-2b0c52ec8502/download) ([Detail](https://mdr.nims.go.jp/filesets/c4e67a48-2a70-44ad-bf20-2b0c52ec8502.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e37557f4-5325-40a5-a39a-455ef14f3ba9/download) ([Detail](https://mdr.nims.go.jp/filesets/e37557f4-5325-40a5-a39a-455ef14f3ba9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1916e486-accf-4d4c-9961-8acfd0f34590/download) ([Detail](https://mdr.nims.go.jp/filesets/1916e486-accf-4d4c-9961-8acfd0f34590.md))

## Id

04b2fc31-ab33-49b7-9ae0-071a6cfde5c8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-554441

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:49:54.594273Z

## Updated at

2023-05-14T09:53:48.138259Z

## Published at

2023-05-14T14:41:08.879213Z

## 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 NaTi2Ga5O12 / Pbam (55) / materials id 554441
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaTi2Ga5O12 / Pbam (55)
    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: NaTi2Ga5O12
  schema: not_defined
- subject: Pbam (55)
  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-554441/
  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: NaTi2Ga5O12
  description: NaTi2Ga5O12
  identifier: mp-554441

## Chemical composition

- identifier: mp-554441
  description: NaTi2Ga5O12, Z=2

## Structure for specimen

- description: NaTi2Ga5O12 / Pbam (55)
  category_description: NaTi2Ga5O12 / Pbam (55)

## 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

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  filename: band_structure.png
  content_type: image/png
  size: 156124
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- id: 9e37b2d2-c026-4808-aa16-b9b24e89228b
  filename: projected_dos.png
  content_type: image/png
  size: 78698
  md5: 9cdc8b2d5bdd1cef450b6ba8002a211a
- id: 7c745344-44de-482c-8b5f-af272aa882db
  filename: thermal_properties.png
  content_type: image/png
  size: 28906
  md5: f471ea37f5ec06b3dcf88da108749cf1
- id: c4e67a48-2a70-44ad-bf20-2b0c52ec8502
  filename: total_dos.png
  content_type: image/png
  size: 28935
  md5: c1a17c3b20f3394b66fc82d170bcc088
- id: e37557f4-5325-40a5-a39a-455ef14f3ba9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 45724
  md5: 509501df20402986179b1107a3c6cf75
- id: 1916e486-accf-4d4c-9961-8acfd0f34590
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1060
  md5: 0e04e722525756fbce42e81a1cad2c03

## Thumbnail

fileset_id: 218dbb01-dc3a-43d1-a42b-d50ade03b7bc
filename: band_structure.png