# Ab-initio phonon calculation for Y(PO3)3 / P2_1/m (11) / materials id 31062

https://mdr.nims.go.jp/datasets/c2773200-37c2-48a3-a659-c2e767f00609

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/ae540486-44cc-49e3-9993-d9c01d36f4ee/download) ([Detail](https://mdr.nims.go.jp/filesets/ae540486-44cc-49e3-9993-d9c01d36f4ee.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/2780f166-903b-497b-b2fb-d301bea133f1/download) ([Detail](https://mdr.nims.go.jp/filesets/2780f166-903b-497b-b2fb-d301bea133f1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/f9941268-1309-4e85-9b84-0d0d13c3b2a2/download) ([Detail](https://mdr.nims.go.jp/filesets/f9941268-1309-4e85-9b84-0d0d13c3b2a2.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/72171f91-fb18-46ae-8eb9-5b148ea2d90a/download) ([Detail](https://mdr.nims.go.jp/filesets/72171f91-fb18-46ae-8eb9-5b148ea2d90a.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/730938aa-a59b-47b7-9f20-5a8bcb9b2708/download) ([Detail](https://mdr.nims.go.jp/filesets/730938aa-a59b-47b7-9f20-5a8bcb9b2708.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0c2c2c7-b338-415a-8caa-2091ac55ca99/download) ([Detail](https://mdr.nims.go.jp/filesets/c0c2c2c7-b338-415a-8caa-2091ac55ca99.md))

## Id

c2773200-37c2-48a3-a659-c2e767f00609

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-31062

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:16:27.667736Z

## Updated at

2023-05-14T09:46:57.007712Z

## Published at

2023-05-14T14:37:33.999023Z

## 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 Y(PO3)3 / P2_1/m (11) / materials id 31062
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Y(PO3)3 / P2_1/m (11)
    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: Y(PO3)3
  schema: not_defined
- subject: P2_1/m (11)
  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-31062/
  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: Y(PO3)3
  description: Y(PO3)3
  identifier: mp-31062

## Chemical composition

- identifier: mp-31062
  description: Y(PO3)3, Z=4

## Structure for specimen

- description: Y(PO3)3 / P2_1/m (11)
  category_description: Y(PO3)3 / P2_1/m (11)

## 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: ae540486-44cc-49e3-9993-d9c01d36f4ee
  filename: band_structure.png
  content_type: image/png
  size: 70569
  md5: ce624ca05a03f3562e4a7fccea8328cb
- id: 2780f166-903b-497b-b2fb-d301bea133f1
  filename: projected_dos.png
  content_type: image/png
  size: 53681
  md5: a662b903112bd482655d78721506bea9
- id: f9941268-1309-4e85-9b84-0d0d13c3b2a2
  filename: thermal_properties.png
  content_type: image/png
  size: 27147
  md5: 651af940191c7c0cf702f43f9f05b843
- id: 72171f91-fb18-46ae-8eb9-5b148ea2d90a
  filename: total_dos.png
  content_type: image/png
  size: 27716
  md5: 8ccb496d61dfffb0b1d48376db0ea84d
- id: 730938aa-a59b-47b7-9f20-5a8bcb9b2708
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 89788
  md5: 900cf57234526835df02258165c0ac8a
- id: c0c2c2c7-b338-415a-8caa-2091ac55ca99
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1268
  md5: c3134cd0c2b13d0c84d7f35dfe12ccb6

## Thumbnail

fileset_id: ae540486-44cc-49e3-9993-d9c01d36f4ee
filename: band_structure.png