# Ab-initio phonon calculation for KErP2S7 / P2_1/c (14) / materials id 554741

https://mdr.nims.go.jp/datasets/e4640d64-e2e8-4135-bae3-0d335fde7f19

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e2277b2f-0078-421b-bcdb-c6aa195a3576/download) ([Detail](https://mdr.nims.go.jp/filesets/e2277b2f-0078-421b-bcdb-c6aa195a3576.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/b2f5e37e-4d63-4074-a06a-04d2543b7424/download) ([Detail](https://mdr.nims.go.jp/filesets/b2f5e37e-4d63-4074-a06a-04d2543b7424.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/1a9b5454-20f5-4496-a2cc-aca013798a16/download) ([Detail](https://mdr.nims.go.jp/filesets/1a9b5454-20f5-4496-a2cc-aca013798a16.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/eda88cd8-4aba-4832-b4de-edf41a8a2bd7/download) ([Detail](https://mdr.nims.go.jp/filesets/eda88cd8-4aba-4832-b4de-edf41a8a2bd7.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70cc7eb7-0ae9-40c2-85ee-410d3032b41d/download) ([Detail](https://mdr.nims.go.jp/filesets/70cc7eb7-0ae9-40c2-85ee-410d3032b41d.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2626581-f996-4fc2-8532-195bfcfd59a1/download) ([Detail](https://mdr.nims.go.jp/filesets/e2626581-f996-4fc2-8532-195bfcfd59a1.md))

## Id

e4640d64-e2e8-4135-bae3-0d335fde7f19

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-554741

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:51:28.706633Z

## Updated at

2023-05-14T09:54:18.984303Z

## Published at

2023-05-14T14:41:19.391962Z

## 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 KErP2S7 / P2_1/c (14) / materials id 554741
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for KErP2S7 / P2_1/c (14)
    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: KErP2S7
  schema: not_defined
- subject: P2_1/c (14)
  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-554741/
  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: KErP2S7
  description: KErP2S7
  identifier: mp-554741

## Chemical composition

- identifier: mp-554741
  description: KErP2S7, Z=4

## Structure for specimen

- description: KErP2S7 / P2_1/c (14)
  category_description: KErP2S7 / P2_1/c (14)

## 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: e2277b2f-0078-421b-bcdb-c6aa195a3576
  filename: band_structure.png
  content_type: image/png
  size: 52835
  md5: '0813c79fb8ce058ef11ed4f884fc81a0'
- id: b2f5e37e-4d63-4074-a06a-04d2543b7424
  filename: projected_dos.png
  content_type: image/png
  size: 38760
  md5: a2a71f4d5b4482cc2a9de20dead90d0c
- id: 1a9b5454-20f5-4496-a2cc-aca013798a16
  filename: thermal_properties.png
  content_type: image/png
  size: 27259
  md5: 4f0191976dd261ec206b75ff8f1d82a9
- id: eda88cd8-4aba-4832-b4de-edf41a8a2bd7
  filename: total_dos.png
  content_type: image/png
  size: 25978
  md5: 5aa409aaa0b1c4355966ae76fc9a47ac
- id: 70cc7eb7-0ae9-40c2-85ee-410d3032b41d
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 56756
  md5: 9d05e726598d904d4fbb517cd5dde7c4
- id: e2626581-f996-4fc2-8532-195bfcfd59a1
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1184
  md5: e66b9e7d28781836784ba66f3d94e0f1

## Thumbnail

fileset_id: e2277b2f-0078-421b-bcdb-c6aa195a3576
filename: band_structure.png