# Ab-initio phonon calculation for K3AuO / Pm-3m (221) / materials id 9200

https://mdr.nims.go.jp/datasets/e82557fd-4c18-478c-8e48-293a393ef870

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6b30c02c-eed4-40e7-a5c9-4026ef0f7a0d/download) ([Detail](https://mdr.nims.go.jp/filesets/6b30c02c-eed4-40e7-a5c9-4026ef0f7a0d.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/4be55a37-2019-4a4d-a04f-39407b99e581/download) ([Detail](https://mdr.nims.go.jp/filesets/4be55a37-2019-4a4d-a04f-39407b99e581.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/d529eeb5-6b9d-4951-90c8-30e8bfe4fd1b/download) ([Detail](https://mdr.nims.go.jp/filesets/d529eeb5-6b9d-4951-90c8-30e8bfe4fd1b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/15bd9ee1-e6d8-4a05-9004-d640664329d4/download) ([Detail](https://mdr.nims.go.jp/filesets/15bd9ee1-e6d8-4a05-9004-d640664329d4.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1edd2ec-368a-4e72-82a9-bee8f61a3fb9/download) ([Detail](https://mdr.nims.go.jp/filesets/f1edd2ec-368a-4e72-82a9-bee8f61a3fb9.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/009e1cc0-a143-418a-9e1c-e291909f8f82/download) ([Detail](https://mdr.nims.go.jp/filesets/009e1cc0-a143-418a-9e1c-e291909f8f82.md))

## Id

e82557fd-4c18-478c-8e48-293a393ef870

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-9200

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T06:02:27.715219Z

## Updated at

2023-05-14T09:59:16.774849Z

## Published at

2023-05-14T15:00:55.905343Z

## 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 K3AuO / Pm-3m (221) / materials id 9200
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K3AuO / Pm-3m (221)
    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: K3AuO
  schema: not_defined
- subject: Pm-3m (221)
  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-9200/
  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: K3AuO
  description: K3AuO
  identifier: mp-9200

## Chemical composition

- identifier: mp-9200
  description: K3AuO, Z=1

## Structure for specimen

- description: K3AuO / Pm-3m (221)
  category_description: K3AuO / Pm-3m (221)

## 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: 41685
  md5: 2489c39f8046c9bc39c5d5a475c65e9d
- id: 4be55a37-2019-4a4d-a04f-39407b99e581
  filename: projected_dos.png
  content_type: image/png
  size: 25300
  md5: 94f9011a1f6049d3d12e7be6d439f317
- id: d529eeb5-6b9d-4951-90c8-30e8bfe4fd1b
  filename: thermal_properties.png
  content_type: image/png
  size: 27063
  md5: 8c60b924471b0dd44b540b4859c4c153
- id: 15bd9ee1-e6d8-4a05-9004-d640664329d4
  filename: total_dos.png
  content_type: image/png
  size: 19669
  md5: '0085a264844399d7331122ee27b8217f'
- id: f1edd2ec-368a-4e72-82a9-bee8f61a3fb9
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 3264
  md5: 72bbd8e315bf16bdd7a3e001166838dd
- id: '009e1cc0-a143-418a-9e1c-e291909f8f82'
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 744
  md5: b23c7d6dd10ae12101a4d53431862e42

## Thumbnail

fileset_id: 6b30c02c-eed4-40e7-a5c9-4026ef0f7a0d
filename: band_structure.png