# Ab-initio phonon calculation for Li8Bi2PdO10 / C2/m (12) / materials id 560555

https://mdr.nims.go.jp/datasets/44bdf5b1-5db9-4971-8d87-f00ce5da7ec1

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/da1df852-1239-4aac-9ea2-933d1af252d0/download) ([Detail](https://mdr.nims.go.jp/filesets/da1df852-1239-4aac-9ea2-933d1af252d0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/da1d57e6-0069-4988-a9e1-5ce46c1c42be/download) ([Detail](https://mdr.nims.go.jp/filesets/da1d57e6-0069-4988-a9e1-5ce46c1c42be.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9745c3aa-86fa-41aa-82a7-d77f28fbcfdb/download) ([Detail](https://mdr.nims.go.jp/filesets/9745c3aa-86fa-41aa-82a7-d77f28fbcfdb.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/32cae010-8b52-4633-ba5b-b9c1c75720af/download) ([Detail](https://mdr.nims.go.jp/filesets/32cae010-8b52-4633-ba5b-b9c1c75720af.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4609df08-c66b-435d-b8d6-6d271c801083/download) ([Detail](https://mdr.nims.go.jp/filesets/4609df08-c66b-435d-b8d6-6d271c801083.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45e62f8b-0007-4a07-b202-c1d72d801c0f/download) ([Detail](https://mdr.nims.go.jp/filesets/45e62f8b-0007-4a07-b202-c1d72d801c0f.md))

## Id

44bdf5b1-5db9-4971-8d87-f00ce5da7ec1

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-560555

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:19:12.118104Z

## Updated at

2023-05-14T09:52:30.291779Z

## Published at

2023-05-14T14:45:38.411879Z

## 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 Li8Bi2PdO10 / C2/m (12) / materials id 560555
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Li8Bi2PdO10 / 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: Li8Bi2PdO10
  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-560555/
  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: Li8Bi2PdO10
  description: Li8Bi2PdO10
  identifier: mp-560555

## Chemical composition

- identifier: mp-560555
  description: Li8Bi2PdO10, Z=2

## Structure for specimen

- description: Li8Bi2PdO10 / C2/m (12)
  category_description: Li8Bi2PdO10 / 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

- id: da1df852-1239-4aac-9ea2-933d1af252d0
  filename: band_structure.png
  content_type: image/png
  size: 128192
  md5: 325b62c4b8a7f98036708cb0169c1aa0
- id: da1d57e6-0069-4988-a9e1-5ce46c1c42be
  filename: projected_dos.png
  content_type: image/png
  size: 68308
  md5: e5a0857c088a6350ee09d264f53edef2
- id: 9745c3aa-86fa-41aa-82a7-d77f28fbcfdb
  filename: thermal_properties.png
  content_type: image/png
  size: 29614
  md5: 33f57a3b26fe64a7aaa3379d816b93c7
- id: 32cae010-8b52-4633-ba5b-b9c1c75720af
  filename: total_dos.png
  content_type: image/png
  size: 29881
  md5: 2c566bc2457f78443ebac3cd2035fbbd
- id: 4609df08-c66b-435d-b8d6-6d271c801083
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 47740
  md5: da9d698a2259fde2d74482c7ab0654c2
- id: 45e62f8b-0007-4a07-b202-c1d72d801c0f
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1072
  md5: bb9a05a13889b27cb9e9e7c08a39e321

## Thumbnail

fileset_id: da1df852-1239-4aac-9ea2-933d1af252d0
filename: band_structure.png