# Ab-initio phonon calculation for In3(PO4)2 / I-43d (220) / materials id 28708

https://mdr.nims.go.jp/datasets/b17d829b-c9fa-4d7a-9356-308e3b650aad

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/c41c3be7-32d1-4024-ba46-4dbdce33cf0e/download) ([Detail](https://mdr.nims.go.jp/filesets/c41c3be7-32d1-4024-ba46-4dbdce33cf0e.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/a9809ffb-ffc2-4e25-9111-9b65705a0d13/download) ([Detail](https://mdr.nims.go.jp/filesets/a9809ffb-ffc2-4e25-9111-9b65705a0d13.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/6e11cabf-6383-49c7-868c-8da7b2173a3e/download) ([Detail](https://mdr.nims.go.jp/filesets/6e11cabf-6383-49c7-868c-8da7b2173a3e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/c137adad-ada0-4874-9443-b99db2fbfaa9/download) ([Detail](https://mdr.nims.go.jp/filesets/c137adad-ada0-4874-9443-b99db2fbfaa9.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78c0c2a5-4831-4acd-8c79-eb381f741089/download) ([Detail](https://mdr.nims.go.jp/filesets/78c0c2a5-4831-4acd-8c79-eb381f741089.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/371f311f-fb63-43c2-8400-f07eac2d5b69/download) ([Detail](https://mdr.nims.go.jp/filesets/371f311f-fb63-43c2-8400-f07eac2d5b69.md))

## Id

b17d829b-c9fa-4d7a-9356-308e3b650aad

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-28708

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:02:52.063601Z

## Updated at

2023-05-14T09:45:32.550085Z

## Published at

2023-05-14T14:50:33.514275Z

## 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 In3(PO4)2 / I-43d (220) / materials id 28708
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for In3(PO4)2 / I-43d (220)
    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: In3(PO4)2
  schema: not_defined
- subject: I-43d (220)
  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-28708/
  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: In3(PO4)2
  description: In3(PO4)2
  identifier: mp-28708

## Chemical composition

- identifier: mp-28708
  description: In3(PO4)2, Z=8

## Structure for specimen

- description: In3(PO4)2 / I-43d (220)
  category_description: In3(PO4)2 / I-43d (220)

## 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: c41c3be7-32d1-4024-ba46-4dbdce33cf0e
  filename: band_structure.png
  content_type: image/png
  size: 37486
  md5: 0efa37a42694667b3638c16fe94be48d
- id: a9809ffb-ffc2-4e25-9111-9b65705a0d13
  filename: projected_dos.png
  content_type: image/png
  size: 34059
  md5: d69e341baffa964381355994fd0f438b
- id: 6e11cabf-6383-49c7-868c-8da7b2173a3e
  filename: thermal_properties.png
  content_type: image/png
  size: 27238
  md5: dbf0ab3e2587e6942a506d6df4978b43
- id: c137adad-ada0-4874-9443-b99db2fbfaa9
  filename: total_dos.png
  content_type: image/png
  size: 23172
  md5: f4aeb9a144998ac1ea010831bd2a24af
- id: 78c0c2a5-4831-4acd-8c79-eb381f741089
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16364
  md5: 82c85616f4483fa36b1b7a07751ac93d
- id: 371f311f-fb63-43c2-8400-f07eac2d5b69
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1292
  md5: f551c3b265986f9d199ebdd3502eb573

## Thumbnail

fileset_id: c41c3be7-32d1-4024-ba46-4dbdce33cf0e
filename: band_structure.png