# Ab-initio phonon calculation for Na2Er2B2O7 / P2_1/c (14) / materials id 555104

https://mdr.nims.go.jp/datasets/23e99eeb-e7a3-4bef-b53d-5e2a12d5fd8d

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/04e0bf37-48ba-4194-8bf1-efd708bd2965/download) ([Detail](https://mdr.nims.go.jp/filesets/04e0bf37-48ba-4194-8bf1-efd708bd2965.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/de6486cf-f26e-4fe1-9659-c640b00da4d6/download) ([Detail](https://mdr.nims.go.jp/filesets/de6486cf-f26e-4fe1-9659-c640b00da4d6.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/7f26b3a1-181b-4b70-865e-0750897b90a7/download) ([Detail](https://mdr.nims.go.jp/filesets/7f26b3a1-181b-4b70-865e-0750897b90a7.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/a1a51593-b7d0-4804-a5e7-a501ce0406f3/download) ([Detail](https://mdr.nims.go.jp/filesets/a1a51593-b7d0-4804-a5e7-a501ce0406f3.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/098a49b8-0b63-4115-8442-60e86c55cc1c/download) ([Detail](https://mdr.nims.go.jp/filesets/098a49b8-0b63-4115-8442-60e86c55cc1c.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1dde2b2d-d4f1-4074-8703-a7e24936af36/download) ([Detail](https://mdr.nims.go.jp/filesets/1dde2b2d-d4f1-4074-8703-a7e24936af36.md))

## Id

23e99eeb-e7a3-4bef-b53d-5e2a12d5fd8d

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-555104

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T03:53:34.290735Z

## Updated at

2023-05-14T09:34:38.329534Z

## Published at

2023-05-14T14:41:35.670157Z

## 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 Na2Er2B2O7 / P2_1/c (14) / materials id
    555104
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Na2Er2B2O7 / 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: Na2Er2B2O7
  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-555104/
  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: Na2Er2B2O7
  description: Na2Er2B2O7
  identifier: mp-555104

## Chemical composition

- identifier: mp-555104
  description: Na2Er2B2O7, Z=4

## Structure for specimen

- description: Na2Er2B2O7 / P2_1/c (14)
  category_description: Na2Er2B2O7 / 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: 04e0bf37-48ba-4194-8bf1-efd708bd2965
  filename: band_structure.png
  content_type: image/png
  size: 51357
  md5: c0af657c5a45f482b97abe8503db7e15
- id: de6486cf-f26e-4fe1-9659-c640b00da4d6
  filename: projected_dos.png
  content_type: image/png
  size: 41424
  md5: bc92fccaccb2181f630676993e591b48
- id: 7f26b3a1-181b-4b70-865e-0750897b90a7
  filename: thermal_properties.png
  content_type: image/png
  size: 27586
  md5: 55c0e4b33897c6df40e989744ad5a10c
- id: a1a51593-b7d0-4804-a5e7-a501ce0406f3
  filename: total_dos.png
  content_type: image/png
  size: 23548
  md5: b878e71f7097e090bf7058bd717597b8
- id: '098a49b8-0b63-4115-8442-60e86c55cc1c'
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 83248
  md5: d0b00f37bb6a44e64712dd7a480e6e69
- id: 1dde2b2d-d4f1-4074-8703-a7e24936af36
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1316
  md5: 97d7dea8e517547ba096a375b36487db

## Thumbnail

fileset_id: 04e0bf37-48ba-4194-8bf1-efd708bd2965
filename: band_structure.png