# Ab-initio phonon calculation for Zn2P2O7 / C2/m (12) / materials id 551741

https://mdr.nims.go.jp/datasets/c42444d7-d193-4469-8333-b3e55f5c91db

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/7a7b888a-9a5b-43cd-bd9e-99904a926b71/download) ([Detail](https://mdr.nims.go.jp/filesets/7a7b888a-9a5b-43cd-bd9e-99904a926b71.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/daf35d5b-80be-47e6-984a-2b070646ff47/download) ([Detail](https://mdr.nims.go.jp/filesets/daf35d5b-80be-47e6-984a-2b070646ff47.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/59cbcabd-85ab-48f5-84f8-a7cb0f279a41/download) ([Detail](https://mdr.nims.go.jp/filesets/59cbcabd-85ab-48f5-84f8-a7cb0f279a41.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/bfa76a72-447e-40b4-9221-eb34fe48998f/download) ([Detail](https://mdr.nims.go.jp/filesets/bfa76a72-447e-40b4-9221-eb34fe48998f.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50e68d46-3b36-498b-a382-cf59b580bf53/download) ([Detail](https://mdr.nims.go.jp/filesets/50e68d46-3b36-498b-a382-cf59b580bf53.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/543535f6-c30d-428d-bdb7-1ceb2d63f549/download) ([Detail](https://mdr.nims.go.jp/filesets/543535f6-c30d-428d-bdb7-1ceb2d63f549.md))

## Id

c42444d7-d193-4469-8333-b3e55f5c91db

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-551741

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:46:09.914813Z

## Updated at

2023-05-14T09:51:40.822680Z

## Published at

2023-05-14T14:40:39.193136Z

## 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 Zn2P2O7 / C2/m (12) / materials id 551741
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Zn2P2O7 / C2/m (12)
    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: Zn2P2O7
  schema: not_defined
- subject: C2/m (12)
  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-551741/
  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: Zn2P2O7
  description: Zn2P2O7
  identifier: mp-551741

## Chemical composition

- identifier: mp-551741
  description: Zn2P2O7, Z=2

## Structure for specimen

- description: Zn2P2O7 / C2/m (12)
  category_description: Zn2P2O7 / C2/m (12)

## 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: 7a7b888a-9a5b-43cd-bd9e-99904a926b71
  filename: band_structure.png
  content_type: image/png
  size: 61398
  md5: 6cefb6d98f42fc702dceb7f730b7a319
- id: daf35d5b-80be-47e6-984a-2b070646ff47
  filename: projected_dos.png
  content_type: image/png
  size: 52372
  md5: '06802b7f78151cded7190c51d79c7392'
- id: 59cbcabd-85ab-48f5-84f8-a7cb0f279a41
  filename: thermal_properties.png
  content_type: image/png
  size: 29528
  md5: 24f55ccf1b27fd4aa269650a3c5337ce
- id: bfa76a72-447e-40b4-9221-eb34fe48998f
  filename: total_dos.png
  content_type: image/png
  size: 26303
  md5: 6322f0e06af11e65e0ad2e1d68b51a22
- id: 50e68d46-3b36-498b-a382-cf59b580bf53
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 18768
  md5: 8c60c0d7fef68354314be36a2e7463fe
- id: 543535f6-c30d-428d-bdb7-1ceb2d63f549
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 932
  md5: d155bbdb17e8fd9e3e9d284495ceaaaa

## Thumbnail

fileset_id: 7a7b888a-9a5b-43cd-bd9e-99904a926b71
filename: band_structure.png