# Ab-initio phonon calculation for TiAs2O7 / P2_1/c (14) / materials id 17196

https://mdr.nims.go.jp/datasets/ff06630c-1117-4ab7-9353-50a59617aff4

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/26c452fa-d1e6-4959-a7b3-609549f12965/download) ([Detail](https://mdr.nims.go.jp/filesets/26c452fa-d1e6-4959-a7b3-609549f12965.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/393b71dd-1203-4fb7-85ad-f1d1b44ba9cf/download) ([Detail](https://mdr.nims.go.jp/filesets/393b71dd-1203-4fb7-85ad-f1d1b44ba9cf.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/0c7e0764-4cc9-403b-84de-fe64ec66acf3/download) ([Detail](https://mdr.nims.go.jp/filesets/0c7e0764-4cc9-403b-84de-fe64ec66acf3.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/7ac64450-4494-4ee0-9467-9571aa48ff96/download) ([Detail](https://mdr.nims.go.jp/filesets/7ac64450-4494-4ee0-9467-9571aa48ff96.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2205ef10-2eec-44b9-9407-e6c21a73b94e/download) ([Detail](https://mdr.nims.go.jp/filesets/2205ef10-2eec-44b9-9407-e6c21a73b94e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64543dc5-8a2c-4e67-a517-153756315484/download) ([Detail](https://mdr.nims.go.jp/filesets/64543dc5-8a2c-4e67-a517-153756315484.md))

## Id

ff06630c-1117-4ab7-9353-50a59617aff4

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-17196

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:25:23.232117Z

## Updated at

2023-05-14T09:40:23.935750Z

## Published at

2023-05-14T15:10:54.163954Z

## 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 TiAs2O7 / P2_1/c (14) / materials id 17196
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for TiAs2O7 / 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: TiAs2O7
  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-17196/
  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: TiAs2O7
  description: TiAs2O7
  identifier: mp-17196

## Chemical composition

- identifier: mp-17196
  description: TiAs2O7, Z=4

## Structure for specimen

- description: TiAs2O7 / P2_1/c (14)
  category_description: TiAs2O7 / 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: 26c452fa-d1e6-4959-a7b3-609549f12965
  filename: band_structure.png
  content_type: image/png
  size: 89487
  md5: cdecbb09dedcabd5362aa5d30da94b1f
- id: 393b71dd-1203-4fb7-85ad-f1d1b44ba9cf
  filename: projected_dos.png
  content_type: image/png
  size: 45848
  md5: c127fa5c98cde67dc71cadd4fce6d3da
- id: 0c7e0764-4cc9-403b-84de-fe64ec66acf3
  filename: thermal_properties.png
  content_type: image/png
  size: 28764
  md5: 89175e634a3eefd337a2146dcccee1a8
- id: 7ac64450-4494-4ee0-9467-9571aa48ff96
  filename: total_dos.png
  content_type: image/png
  size: 25569
  md5: ab4f62408e2db346ac2d5be59023554f
- id: 2205ef10-2eec-44b9-9407-e6c21a73b94e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 51596
  md5: f9cf9eda8f0ad3f5ccf1f6a24172cc8d
- id: 64543dc5-8a2c-4e67-a517-153756315484
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1128
  md5: 116a512dd7635d40f92b1f2219bcee24

## Thumbnail

fileset_id: 26c452fa-d1e6-4959-a7b3-609549f12965
filename: band_structure.png