# Ab-initio phonon calculation for NaAlH2CO5 / Imma (74) / materials id 644506

https://mdr.nims.go.jp/datasets/79380390-1453-41b9-adc6-30bc2bedde63

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/bac1e55a-72dd-414f-adf3-8b6869b8a353/download) ([Detail](https://mdr.nims.go.jp/filesets/bac1e55a-72dd-414f-adf3-8b6869b8a353.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/e4596ff4-fa9a-45a3-946d-1a4319ad6baa/download) ([Detail](https://mdr.nims.go.jp/filesets/e4596ff4-fa9a-45a3-946d-1a4319ad6baa.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/51e9cda1-3701-4870-87db-b9efe6d279da/download) ([Detail](https://mdr.nims.go.jp/filesets/51e9cda1-3701-4870-87db-b9efe6d279da.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/68e92725-6f12-4c0b-bebe-bf93c18de241/download) ([Detail](https://mdr.nims.go.jp/filesets/68e92725-6f12-4c0b-bebe-bf93c18de241.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7052193-59ab-4ad1-b2b6-969f7d28cab0/download) ([Detail](https://mdr.nims.go.jp/filesets/e7052193-59ab-4ad1-b2b6-969f7d28cab0.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db83c152-40ac-4934-884c-0fb5b4b57da4/download) ([Detail](https://mdr.nims.go.jp/filesets/db83c152-40ac-4934-884c-0fb5b4b57da4.md))

## Id

79380390-1453-41b9-adc6-30bc2bedde63

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-644506

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:56:32.554045Z

## Updated at

2023-05-14T09:59:57.216444Z

## Published at

2023-05-14T14:48:27.966940Z

## 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 NaAlH2CO5 / Imma (74) / materials id 644506
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for NaAlH2CO5 / Imma (74)
    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: NaAlH2CO5
  schema: not_defined
- subject: Imma (74)
  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-644506/
  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: NaAlH2CO5
  description: NaAlH2CO5
  identifier: mp-644506

## Chemical composition

- identifier: mp-644506
  description: NaAlH2CO5, Z=4

## Structure for specimen

- description: NaAlH2CO5 / Imma (74)
  category_description: NaAlH2CO5 / Imma (74)

## 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: bac1e55a-72dd-414f-adf3-8b6869b8a353
  filename: band_structure.png
  content_type: image/png
  size: 52712
  md5: c7760969749392add5128c7b59aea136
- id: e4596ff4-fa9a-45a3-946d-1a4319ad6baa
  filename: projected_dos.png
  content_type: image/png
  size: 29717
  md5: 24d54132af15c2a3c8d13eeabb88448f
- id: 51e9cda1-3701-4870-87db-b9efe6d279da
  filename: thermal_properties.png
  content_type: image/png
  size: 28297
  md5: 6c01494ff9b556049a2c6995b1386a71
- id: 68e92725-6f12-4c0b-bebe-bf93c18de241
  filename: total_dos.png
  content_type: image/png
  size: 20659
  md5: 54eee0f19ff9102bea2d55e650d8548a
- id: e7052193-59ab-4ad1-b2b6-969f7d28cab0
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17696
  md5: d2fd88cf09b51894ea5f7629e1224c32
- id: db83c152-40ac-4934-884c-0fb5b4b57da4
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 968
  md5: 83e36ff3c5f473503fccb5bc8686e884

## Thumbnail

fileset_id: bac1e55a-72dd-414f-adf3-8b6869b8a353
filename: band_structure.png