# Ab-initio phonon calculation for BePH4NO4 / Pna2_1 (33) / materials id 24473

https://mdr.nims.go.jp/datasets/152a9b40-d508-4437-a70a-455e3565fd1a

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/e57818ff-5119-4e70-b7f9-944e0f694113/download) ([Detail](https://mdr.nims.go.jp/filesets/e57818ff-5119-4e70-b7f9-944e0f694113.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/6988ca82-0264-4c89-9148-32b9ec657cee/download) ([Detail](https://mdr.nims.go.jp/filesets/6988ca82-0264-4c89-9148-32b9ec657cee.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/19dac184-d5d1-4077-aae0-11bea30ae24c/download) ([Detail](https://mdr.nims.go.jp/filesets/19dac184-d5d1-4077-aae0-11bea30ae24c.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/9f299943-f4b0-4bb9-b7ff-2c9a49a8ec23/download) ([Detail](https://mdr.nims.go.jp/filesets/9f299943-f4b0-4bb9-b7ff-2c9a49a8ec23.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f908dabc-7e77-4174-87a9-adc44e8e72e1/download) ([Detail](https://mdr.nims.go.jp/filesets/f908dabc-7e77-4174-87a9-adc44e8e72e1.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35ee0166-a03f-4689-9d25-b02b5dccd44e/download) ([Detail](https://mdr.nims.go.jp/filesets/35ee0166-a03f-4689-9d25-b02b5dccd44e.md))

## Id

152a9b40-d508-4437-a70a-455e3565fd1a

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-24473

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:49:32.415110Z

## Updated at

2023-05-14T09:46:16.577460Z

## Published at

2023-05-14T14:36:44.161787Z

## 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 BePH4NO4 / Pna2_1 (33) / materials id 24473
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for BePH4NO4 / Pna2_1 (33)
    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: BePH4NO4
  schema: not_defined
- subject: Pna2_1 (33)
  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-24473/
  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: BePH4NO4
  description: BePH4NO4
  identifier: mp-24473

## Chemical composition

- identifier: mp-24473
  description: BePH4NO4, Z=4

## Structure for specimen

- description: BePH4NO4 / Pna2_1 (33)
  category_description: BePH4NO4 / Pna2_1 (33)

## 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: e57818ff-5119-4e70-b7f9-944e0f694113
  filename: band_structure.png
  content_type: image/png
  size: 47133
  md5: 5eee2f8582646949871fcd6ea46a1ab5
- id: 6988ca82-0264-4c89-9148-32b9ec657cee
  filename: projected_dos.png
  content_type: image/png
  size: 34769
  md5: eab7ec5e7fc6cdd71ac443b8347d65c7
- id: 19dac184-d5d1-4077-aae0-11bea30ae24c
  filename: thermal_properties.png
  content_type: image/png
  size: 32075
  md5: aac0cf3b37250333e2199bc6e39539a8
- id: 9f299943-f4b0-4bb9-b7ff-2c9a49a8ec23
  filename: total_dos.png
  content_type: image/png
  size: 23018
  md5: 17efd12d72fbdd03e99ab5873c5d5a63
- id: f908dabc-7e77-4174-87a9-adc44e8e72e1
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 59152
  md5: 38c9cd66e130719793b6aff4c8fcf17b
- id: 35ee0166-a03f-4689-9d25-b02b5dccd44e
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1188
  md5: 4ac4d076716b9b54b8caab37b4b387c0

## Thumbnail

fileset_id: e57818ff-5119-4e70-b7f9-944e0f694113
filename: band_structure.png