# Ab-initio phonon calculation for K2SnO3 / Pnma (62) / materials id 17730

https://mdr.nims.go.jp/datasets/7f32f527-2611-43ad-9872-6f1820adc6cc

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/a132d292-99d7-4399-b81b-00c37492b34a/download) ([Detail](https://mdr.nims.go.jp/filesets/a132d292-99d7-4399-b81b-00c37492b34a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/66d32bd7-436a-4fb0-aa9b-26dcaa82e955/download) ([Detail](https://mdr.nims.go.jp/filesets/66d32bd7-436a-4fb0-aa9b-26dcaa82e955.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/40c519b1-83c4-46d0-97bb-dde82742e389/download) ([Detail](https://mdr.nims.go.jp/filesets/40c519b1-83c4-46d0-97bb-dde82742e389.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b3174c60-a213-4dec-879f-acddbae69a3d/download) ([Detail](https://mdr.nims.go.jp/filesets/b3174c60-a213-4dec-879f-acddbae69a3d.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8b7d79d-1043-40de-8c5c-c494729c80d3/download) ([Detail](https://mdr.nims.go.jp/filesets/c8b7d79d-1043-40de-8c5c-c494729c80d3.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e19de6f0-42d0-4122-a5b3-cc783e8362b9/download) ([Detail](https://mdr.nims.go.jp/filesets/e19de6f0-42d0-4122-a5b3-cc783e8362b9.md))

## Id

7f32f527-2611-43ad-9872-6f1820adc6cc

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-17730

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:27:41.372964Z

## Updated at

2023-05-14T09:42:40.318307Z

## Published at

2023-05-14T15:11:13.950495Z

## 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 K2SnO3 / Pnma (62) / materials id 17730
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for K2SnO3 / 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: K2SnO3
  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-17730/
  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: K2SnO3
  description: K2SnO3
  identifier: mp-17730

## Chemical composition

- identifier: mp-17730
  description: K2SnO3, Z=4

## Structure for specimen

- description: K2SnO3 / Pnma (62)
  category_description: K2SnO3 / 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: a132d292-99d7-4399-b81b-00c37492b34a
  filename: band_structure.png
  content_type: image/png
  size: 84613
  md5: 1f48f11a496772d60bb4047a1e0f8f22
- id: 66d32bd7-436a-4fb0-aa9b-26dcaa82e955
  filename: projected_dos.png
  content_type: image/png
  size: 44553
  md5: 6e58422b396984876f90e7d353181cbf
- id: 40c519b1-83c4-46d0-97bb-dde82742e389
  filename: thermal_properties.png
  content_type: image/png
  size: 27295
  md5: bf0417f545c314a74a825558c078d8ba
- id: b3174c60-a213-4dec-879f-acddbae69a3d
  filename: total_dos.png
  content_type: image/png
  size: 28279
  md5: 298f54a080bd6f6474cd14e190f0dd9d
- id: c8b7d79d-1043-40de-8c5c-c494729c80d3
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 19672
  md5: 022e49ffd0d0c9baa474f8401f6c99ee
- id: e19de6f0-42d0-4122-a5b3-cc783e8362b9
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 948
  md5: 95909349fa6435799488b39259e7e592

## Thumbnail

fileset_id: a132d292-99d7-4399-b81b-00c37492b34a
filename: band_structure.png