# Ab-initio phonon calculation for Na3GaP2H2O9 / C2/m (12) / materials id 733844

https://mdr.nims.go.jp/datasets/928f3e0b-22a0-41b6-a5b0-8cdc7542dd41

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/fb8de914-e220-44a6-8c4d-f25c166c5d77/download) ([Detail](https://mdr.nims.go.jp/filesets/fb8de914-e220-44a6-8c4d-f25c166c5d77.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/12cf801a-7398-4bd8-a1f3-921046e8c60d/download) ([Detail](https://mdr.nims.go.jp/filesets/12cf801a-7398-4bd8-a1f3-921046e8c60d.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/09dd160d-15f1-4f69-aedb-17358182207b/download) ([Detail](https://mdr.nims.go.jp/filesets/09dd160d-15f1-4f69-aedb-17358182207b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/8cd73708-1750-4b77-a1d2-b0dcfc19bed9/download) ([Detail](https://mdr.nims.go.jp/filesets/8cd73708-1750-4b77-a1d2-b0dcfc19bed9.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c50d561-8660-4239-8bb7-8059deed1819/download) ([Detail](https://mdr.nims.go.jp/filesets/9c50d561-8660-4239-8bb7-8059deed1819.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b0cd4a1-c7d3-4905-87a7-0643a59c5650/download) ([Detail](https://mdr.nims.go.jp/filesets/9b0cd4a1-c7d3-4905-87a7-0643a59c5650.md))

## Id

928f3e0b-22a0-41b6-a5b0-8cdc7542dd41

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-733844

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:16:18.167358Z

## Updated at

2023-05-14T09:55:13.724452Z

## Published at

2023-05-14T14:56:33.440700Z

## 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 Na3GaP2H2O9 / C2/m (12) / materials id 733844
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na3GaP2H2O9 / C2/m (12)
    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: Na3GaP2H2O9
  schema: not_defined
- subject: C2/m (12)
  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-733844/
  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: Na3GaP2H2O9
  description: Na3GaP2H2O9
  identifier: mp-733844

## Chemical composition

- identifier: mp-733844
  description: Na3GaP2H2O9, Z=4

## Structure for specimen

- description: Na3GaP2H2O9 / C2/m (12)
  category_description: Na3GaP2H2O9 / C2/m (12)

## 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
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  filename: projected_dos.png
  content_type: image/png
  size: 40646
  md5: d29e11c98584826374bd87ebd403b574
- id: '09dd160d-15f1-4f69-aedb-17358182207b'
  filename: thermal_properties.png
  content_type: image/png
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- id: 8cd73708-1750-4b77-a1d2-b0dcfc19bed9
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  content_type: image/png
  size: 23096
  md5: 376cddc75fc119d84b5863f95e24ec01
- id: 9c50d561-8660-4239-8bb7-8059deed1819
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 77848
  md5: 907aacd0e2b58a279c242a1121751008
- id: 9b0cd4a1-c7d3-4905-87a7-0643a59c5650
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1236
  md5: 1a299a5a67fa68709e1a120fa2595e53

## Thumbnail

fileset_id: fb8de914-e220-44a6-8c4d-f25c166c5d77
filename: band_structure.png