# Ab-initio phonon calculation for AlPO4 / P3_121 (152) / materials id 5331

https://mdr.nims.go.jp/datasets/7ab510cf-9a98-4011-a0f7-567f3e6033c6

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/6db23427-6541-4536-b772-f70e668c1b18/download) ([Detail](https://mdr.nims.go.jp/filesets/6db23427-6541-4536-b772-f70e668c1b18.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/f8187f30-792c-406d-a808-021ea90e2d1a/download) ([Detail](https://mdr.nims.go.jp/filesets/f8187f30-792c-406d-a808-021ea90e2d1a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/4ec049b1-d858-49fb-a3ee-b0f95f6bf50f/download) ([Detail](https://mdr.nims.go.jp/filesets/4ec049b1-d858-49fb-a3ee-b0f95f6bf50f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/2269ee71-dbd3-45e7-ae6d-8df95d3a7bd0/download) ([Detail](https://mdr.nims.go.jp/filesets/2269ee71-dbd3-45e7-ae6d-8df95d3a7bd0.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bce3af5a-2069-42ab-aa6c-e567879ea354/download) ([Detail](https://mdr.nims.go.jp/filesets/bce3af5a-2069-42ab-aa6c-e567879ea354.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31b73602-570c-44ab-abcd-2fb413c6ae0b/download) ([Detail](https://mdr.nims.go.jp/filesets/31b73602-570c-44ab-abcd-2fb413c6ae0b.md))

## Id

7ab510cf-9a98-4011-a0f7-567f3e6033c6

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-5331

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:37:34.088936Z

## Updated at

2023-05-14T09:51:48.538925Z

## Published at

2023-05-14T14:52:22.770400Z

## 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 AlPO4 / P3_121 (152) / materials id 5331
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for AlPO4 / P3_121 (152)
    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: AlPO4
  schema: not_defined
- subject: P3_121 (152)
  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-5331/
  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: AlPO4
  description: AlPO4
  identifier: mp-5331

## Chemical composition

- identifier: mp-5331
  description: AlPO4, Z=3

## Structure for specimen

- description: AlPO4 / P3_121 (152)
  category_description: AlPO4 / P3_121 (152)

## 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: 6db23427-6541-4536-b772-f70e668c1b18
  filename: band_structure.png
  content_type: image/png
  size: 71232
  md5: f7f546203cc6603649e77ff5fa3d9a27
- id: f8187f30-792c-406d-a808-021ea90e2d1a
  filename: projected_dos.png
  content_type: image/png
  size: 40713
  md5: c3eca36cbfff6ad3407491b637674796
- id: 4ec049b1-d858-49fb-a3ee-b0f95f6bf50f
  filename: thermal_properties.png
  content_type: image/png
  size: 29180
  md5: 4ada99ab43bcc3eb65a12ff0b2f9bdf1
- id: 2269ee71-dbd3-45e7-ae6d-8df95d3a7bd0
  filename: total_dos.png
  content_type: image/png
  size: 24710
  md5: dd7c7f6b62d5e374badec5409a9eb848
- id: bce3af5a-2069-42ab-aa6c-e567879ea354
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 16080
  md5: bdfcb50470c5ca371e706e957eb6ac8c
- id: 31b73602-570c-44ab-abcd-2fb413c6ae0b
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 992
  md5: a12e42bac01548777c00487648e057fe

## Thumbnail

fileset_id: 6db23427-6541-4536-b772-f70e668c1b18
filename: band_structure.png