# Ab-initio phonon calculation for AsH6NO4 / I-42d (122) / materials id 703470

https://mdr.nims.go.jp/datasets/01ebb78a-78c7-444a-852a-f6805ac42a7c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/327bef18-0b32-4be9-8af2-802e27b621f9/download) ([Detail](https://mdr.nims.go.jp/filesets/327bef18-0b32-4be9-8af2-802e27b621f9.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/af8e41bc-941f-440c-bf41-823bba6ba2ba/download) ([Detail](https://mdr.nims.go.jp/filesets/af8e41bc-941f-440c-bf41-823bba6ba2ba.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/c106d1e6-8e90-4df7-b265-7f1d1a1ccdf4/download) ([Detail](https://mdr.nims.go.jp/filesets/c106d1e6-8e90-4df7-b265-7f1d1a1ccdf4.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/4c14c318-41ef-474d-a79f-e2afed514df9/download) ([Detail](https://mdr.nims.go.jp/filesets/4c14c318-41ef-474d-a79f-e2afed514df9.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ac24ea2-8664-48d0-a559-4852e769fd58/download) ([Detail](https://mdr.nims.go.jp/filesets/8ac24ea2-8664-48d0-a559-4852e769fd58.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0fbfb9d7-3531-4e35-aba8-4e6da3d00c36/download) ([Detail](https://mdr.nims.go.jp/filesets/0fbfb9d7-3531-4e35-aba8-4e6da3d00c36.md))

## Id

01ebb78a-78c7-444a-852a-f6805ac42a7c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-703470

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:13:05.578670Z

## Updated at

2023-05-14T09:45:14.341094Z

## Published at

2023-05-14T14:55:46.788131Z

## 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 AsH6NO4 / I-42d (122) / materials id 703470
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for AsH6NO4 / I-42d (122)
    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: AsH6NO4
  schema: not_defined
- subject: I-42d (122)
  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-703470/
  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: AsH6NO4
  description: AsH6NO4
  identifier: mp-703470

## Chemical composition

- identifier: mp-703470
  description: AsH6NO4, Z=4

## Structure for specimen

- description: AsH6NO4 / I-42d (122)
  category_description: AsH6NO4 / I-42d (122)

## 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: 327bef18-0b32-4be9-8af2-802e27b621f9
  filename: band_structure.png
  content_type: image/png
  size: 50104
  md5: 383afb0f95b1707f9830a64bb0a7c962
- id: af8e41bc-941f-440c-bf41-823bba6ba2ba
  filename: projected_dos.png
  content_type: image/png
  size: 29288
  md5: a98ac3d8a056c7a01bd210788a258ee2
- id: c106d1e6-8e90-4df7-b265-7f1d1a1ccdf4
  filename: thermal_properties.png
  content_type: image/png
  size: 31905
  md5: 44b783e841d87debb8c296e5d4b5a219
- id: 4c14c318-41ef-474d-a79f-e2afed514df9
  filename: total_dos.png
  content_type: image/png
  size: 21358
  md5: 0e22bf846e5b5ffcde2543c63c09a4b7
- id: 8ac24ea2-8664-48d0-a559-4852e769fd58
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 11024
  md5: 95055ff72eac7074e775f8f6ad6c11f4
- id: 0fbfb9d7-3531-4e35-aba8-4e6da3d00c36
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1060
  md5: bb172f5916ec359bc4b44055e671ea71

## Thumbnail

fileset_id: 327bef18-0b32-4be9-8af2-802e27b621f9
filename: band_structure.png