# Ab-initio phonon calculation for LiClO4 / Pnma (62) / materials id 30301

https://mdr.nims.go.jp/datasets/4822173b-88a1-4de8-a785-343049833f1d

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/1eceb99c-bfab-4bac-a54b-2f80f898538b/download) ([Detail](https://mdr.nims.go.jp/filesets/1eceb99c-bfab-4bac-a54b-2f80f898538b.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6e7f19c8-a193-43f5-9dd8-9266cc4501ee/download) ([Detail](https://mdr.nims.go.jp/filesets/6e7f19c8-a193-43f5-9dd8-9266cc4501ee.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/9fb3a483-f91b-4c72-828e-d18e2a194f30/download) ([Detail](https://mdr.nims.go.jp/filesets/9fb3a483-f91b-4c72-828e-d18e2a194f30.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4e732ae1-7415-49de-818b-a82a4c396e40/download) ([Detail](https://mdr.nims.go.jp/filesets/4e732ae1-7415-49de-818b-a82a4c396e40.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f327559-7694-41e0-a491-55080128e454/download) ([Detail](https://mdr.nims.go.jp/filesets/5f327559-7694-41e0-a491-55080128e454.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bf0780e3-3745-4ebb-be57-6b4021820c86/download) ([Detail](https://mdr.nims.go.jp/filesets/bf0780e3-3745-4ebb-be57-6b4021820c86.md))

## Id

4822173b-88a1-4de8-a785-343049833f1d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-30301

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:14:24.823862Z

## Updated at

2023-05-14T09:44:11.826160Z

## Published at

2023-05-14T14:37:14.530055Z

## 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 LiClO4 / Pnma (62) / materials id 30301
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for LiClO4 / Pnma (62)
    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: LiClO4
  schema: not_defined
- subject: Pnma (62)
  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-30301/
  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: LiClO4
  description: LiClO4
  identifier: mp-30301

## Chemical composition

- identifier: mp-30301
  description: LiClO4, Z=4

## Structure for specimen

- description: LiClO4 / Pnma (62)
  category_description: LiClO4 / Pnma (62)

## 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: 1eceb99c-bfab-4bac-a54b-2f80f898538b
  filename: band_structure.png
  content_type: image/png
  size: 62932
  md5: 07b192d965041b1483ae17de6a1a28c5
- id: 6e7f19c8-a193-43f5-9dd8-9266cc4501ee
  filename: projected_dos.png
  content_type: image/png
  size: 44567
  md5: 580d671bc0c935332a99546579159f81
- id: 9fb3a483-f91b-4c72-828e-d18e2a194f30
  filename: thermal_properties.png
  content_type: image/png
  size: 29032
  md5: e8183a923b8dd7c427fa07775d956b87
- id: 4e732ae1-7415-49de-818b-a82a4c396e40
  filename: total_dos.png
  content_type: image/png
  size: 25675
  md5: 736e4f7bd44aedd86826931b46051768
- id: 5f327559-7694-41e0-a491-55080128e454
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 20864
  md5: cc6a1dec3d072caba0aeec530f7c9d44
- id: bf0780e3-3745-4ebb-be57-6b4021820c86
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 964
  md5: 8e79264b63768aedec80549e190f8271

## Thumbnail

fileset_id: 1eceb99c-bfab-4bac-a54b-2f80f898538b
filename: band_structure.png