# Ab-initio phonon calculation for K2SrP2O7 / P2_1/c (14) / materials id 557747

https://mdr.nims.go.jp/datasets/7ced54fb-910b-477e-9d9a-e73cee41fb70

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/ad4a0609-b0b3-4839-8a46-08757cfbd934/download) ([Detail](https://mdr.nims.go.jp/filesets/ad4a0609-b0b3-4839-8a46-08757cfbd934.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/1538ec98-3198-40d0-83e4-1920f5dffeb4/download) ([Detail](https://mdr.nims.go.jp/filesets/1538ec98-3198-40d0-83e4-1920f5dffeb4.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/3dfad13c-4aab-4443-8781-33c33ecb3ab9/download) ([Detail](https://mdr.nims.go.jp/filesets/3dfad13c-4aab-4443-8781-33c33ecb3ab9.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/d520232c-fa6a-4843-ae89-91a56a7bd247/download) ([Detail](https://mdr.nims.go.jp/filesets/d520232c-fa6a-4843-ae89-91a56a7bd247.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc629621-7c39-419d-a074-51b790bd4c08/download) ([Detail](https://mdr.nims.go.jp/filesets/cc629621-7c39-419d-a074-51b790bd4c08.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e582d8f9-bc99-47ac-8bad-2a2c4caf3be3/download) ([Detail](https://mdr.nims.go.jp/filesets/e582d8f9-bc99-47ac-8bad-2a2c4caf3be3.md))

## Id

7ced54fb-910b-477e-9d9a-e73cee41fb70

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-557747

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:06:35.810451Z

## Updated at

2023-05-14T09:55:38.882648Z

## Published at

2023-05-14T14:43:26.706255Z

## 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 K2SrP2O7 / P2_1/c (14) / materials id 557747
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2SrP2O7 / 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: K2SrP2O7
  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-557747/
  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: K2SrP2O7
  description: K2SrP2O7
  identifier: mp-557747

## Chemical composition

- identifier: mp-557747
  description: K2SrP2O7, Z=4

## Structure for specimen

- description: K2SrP2O7 / P2_1/c (14)
  category_description: K2SrP2O7 / 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: ad4a0609-b0b3-4839-8a46-08757cfbd934
  filename: band_structure.png
  content_type: image/png
  size: 49553
  md5: 621e36b9ed9192c8436fc98bce79452b
- id: 1538ec98-3198-40d0-83e4-1920f5dffeb4
  filename: projected_dos.png
  content_type: image/png
  size: 46655
  md5: 878d1bf5d59b38630f076bbd3cf679e0
- id: 3dfad13c-4aab-4443-8781-33c33ecb3ab9
  filename: thermal_properties.png
  content_type: image/png
  size: 27253
  md5: 13a36773b4a0642c72999c9ce1a1cb33
- id: d520232c-fa6a-4843-ae89-91a56a7bd247
  filename: total_dos.png
  content_type: image/png
  size: 23090
  md5: f858403edffe8e5bbb1409e2e064f427
- id: cc629621-7c39-419d-a074-51b790bd4c08
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 69980
  md5: 79e28333e8db170fb9327554c44170c4
- id: e582d8f9-bc99-47ac-8bad-2a2c4caf3be3
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1304
  md5: 7f31dc25c2667aa9bb68081ce7bfaed9

## Thumbnail

fileset_id: ad4a0609-b0b3-4839-8a46-08757cfbd934
filename: band_structure.png