# Ab-initio phonon calculation for RuCl2O / Immm (71) / materials id 29132

https://mdr.nims.go.jp/datasets/263e86a6-42bb-4173-981b-53f604bee07f

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/7f6ecfe2-7fb1-42b8-9448-952ffa6fd20c/download) ([Detail](https://mdr.nims.go.jp/filesets/7f6ecfe2-7fb1-42b8-9448-952ffa6fd20c.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2bc02029-086e-4006-817a-a02856966649/download) ([Detail](https://mdr.nims.go.jp/filesets/2bc02029-086e-4006-817a-a02856966649.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/be799a45-da05-4ab9-9074-70d36a86cecd/download) ([Detail](https://mdr.nims.go.jp/filesets/be799a45-da05-4ab9-9074-70d36a86cecd.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b9123bea-50ba-4d12-b4c3-71021632ba39/download) ([Detail](https://mdr.nims.go.jp/filesets/b9123bea-50ba-4d12-b4c3-71021632ba39.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2c6c333-1c0a-45bf-88c9-a830d68cccfe/download) ([Detail](https://mdr.nims.go.jp/filesets/f2c6c333-1c0a-45bf-88c9-a830d68cccfe.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31d4cd00-c02d-41cd-8b28-2ea97d339001/download) ([Detail](https://mdr.nims.go.jp/filesets/31d4cd00-c02d-41cd-8b28-2ea97d339001.md))

## Id

263e86a6-42bb-4173-981b-53f604bee07f

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-29132

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:06:37.970578Z

## Updated at

2023-05-14T09:48:09.115674Z

## Published at

2023-05-14T14:51:23.330128Z

## 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 RuCl2O / Immm (71) / materials id 29132
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for RuCl2O / Immm (71)
    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: RuCl2O
  schema: not_defined
- subject: Immm (71)
  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-29132/
  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: RuCl2O
  description: RuCl2O
  identifier: mp-29132

## Chemical composition

- identifier: mp-29132
  description: RuCl2O, Z=2

## Structure for specimen

- description: RuCl2O / Immm (71)
  category_description: RuCl2O / Immm (71)

## 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: 7f6ecfe2-7fb1-42b8-9448-952ffa6fd20c
  filename: band_structure.png
  content_type: image/png
  size: 65780
  md5: 4e8044828b2b2f3b3900d62ab90de0bf
- id: 2bc02029-086e-4006-817a-a02856966649
  filename: projected_dos.png
  content_type: image/png
  size: 30152
  md5: 87f98d76f63d8cb5c53fa712a745f032
- id: be799a45-da05-4ab9-9074-70d36a86cecd
  filename: thermal_properties.png
  content_type: image/png
  size: 27387
  md5: 907f3d2765d18cae74bcecc09fcb853d
- id: b9123bea-50ba-4d12-b4c3-71021632ba39
  filename: total_dos.png
  content_type: image/png
  size: 18992
  md5: 29e9e587c3020c9f4e66814f9b047674
- id: f2c6c333-1c0a-45bf-88c9-a830d68cccfe
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 7456
  md5: 1f6659644759bf0ed1a6c3ab1c0c6c97
- id: 31d4cd00-c02d-41cd-8b28-2ea97d339001
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 788
  md5: 300832303c51bbb1fdbbe2a9b392b743

## Thumbnail

fileset_id: 7f6ecfe2-7fb1-42b8-9448-952ffa6fd20c
filename: band_structure.png