# Ab-initio phonon calculation for Sm7BP2O17 / P2_1/c (14) / materials id 558842

https://mdr.nims.go.jp/datasets/523c93fa-c082-471c-bebe-fec9f93c5435

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/d9fe551c-db30-4bb5-93ad-f8485a45f3bd/download) ([Detail](https://mdr.nims.go.jp/filesets/d9fe551c-db30-4bb5-93ad-f8485a45f3bd.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2c86292b-f4fa-4b49-b7e5-b63aac4ac530/download) ([Detail](https://mdr.nims.go.jp/filesets/2c86292b-f4fa-4b49-b7e5-b63aac4ac530.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b189a836-6f7d-4916-bc9a-7e1857e6483f/download) ([Detail](https://mdr.nims.go.jp/filesets/b189a836-6f7d-4916-bc9a-7e1857e6483f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2c994a94-3185-4f10-b06a-d4e8c1a6e894/download) ([Detail](https://mdr.nims.go.jp/filesets/2c994a94-3185-4f10-b06a-d4e8c1a6e894.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9083f010-3b47-4a2d-95bc-13feaa2b637c/download) ([Detail](https://mdr.nims.go.jp/filesets/9083f010-3b47-4a2d-95bc-13feaa2b637c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8b52bec-bc7d-4e26-8c44-d50585b96129/download) ([Detail](https://mdr.nims.go.jp/filesets/d8b52bec-bc7d-4e26-8c44-d50585b96129.md))

## Id

523c93fa-c082-471c-bebe-fec9f93c5435

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-558842

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:11:46.573012Z

## Updated at

2023-05-14T09:57:47.932694Z

## Published at

2023-05-14T14:44:13.341151Z

## 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 Sm7BP2O17 / P2_1/c (14) / materials id 558842
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Sm7BP2O17 / 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: Sm7BP2O17
  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-558842/
  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: Sm7BP2O17
  description: Sm7BP2O17
  identifier: mp-558842

## Chemical composition

- identifier: mp-558842
  description: Sm7BP2O17, Z=4

## Structure for specimen

- description: Sm7BP2O17 / P2_1/c (14)
  category_description: Sm7BP2O17 / 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: d9fe551c-db30-4bb5-93ad-f8485a45f3bd
  filename: band_structure.png
  content_type: image/png
  size: 43098
  md5: 228c92b2c18e00e4672afe196b94b7ef
- id: 2c86292b-f4fa-4b49-b7e5-b63aac4ac530
  filename: projected_dos.png
  content_type: image/png
  size: 30321
  md5: 9a7525917658821869b6c1960485fe3f
- id: b189a836-6f7d-4916-bc9a-7e1857e6483f
  filename: thermal_properties.png
  content_type: image/png
  size: 29456
  md5: 5d95e1f538aac419721b0cc6b0d031fc
- id: 2c994a94-3185-4f10-b06a-d4e8c1a6e894
  filename: total_dos.png
  content_type: image/png
  size: 22694
  md5: fbb8d37e26f92efd732eb3f7e6bc0d12
- id: 9083f010-3b47-4a2d-95bc-13feaa2b637c
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 175804
  md5: a0284e3f0f5cc056f9da3e21361fca42
- id: d8b52bec-bc7d-4e26-8c44-d50585b96129
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1924
  md5: 255503161bed17c018a6d11aa8e3a05b

## Thumbnail

fileset_id: d9fe551c-db30-4bb5-93ad-f8485a45f3bd
filename: band_structure.png