# Ab-initio phonon calculation for Nd(BO2)3 / Pnma (62) / materials id 645340

https://mdr.nims.go.jp/datasets/d99cd729-43cd-488b-acaf-edcd77fd660b

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/3461b047-240d-4318-8819-2aaf4def2d91/download) ([Detail](https://mdr.nims.go.jp/filesets/3461b047-240d-4318-8819-2aaf4def2d91.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/7304af1e-3dc9-4001-873b-dd60815ab6e1/download) ([Detail](https://mdr.nims.go.jp/filesets/7304af1e-3dc9-4001-873b-dd60815ab6e1.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a851e7bc-140d-4f95-b6de-62397f2a9642/download) ([Detail](https://mdr.nims.go.jp/filesets/a851e7bc-140d-4f95-b6de-62397f2a9642.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/b69106a9-78ff-4499-b369-034a450c8940/download) ([Detail](https://mdr.nims.go.jp/filesets/b69106a9-78ff-4499-b369-034a450c8940.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c178027e-c7ef-4a2b-ac1a-5c1009cb7255/download) ([Detail](https://mdr.nims.go.jp/filesets/c178027e-c7ef-4a2b-ac1a-5c1009cb7255.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fd24392-4944-4fae-8442-7ca71b3b85f7/download) ([Detail](https://mdr.nims.go.jp/filesets/3fd24392-4944-4fae-8442-7ca71b3b85f7.md))

## Id

d99cd729-43cd-488b-acaf-edcd77fd660b

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-645340

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:56:49.814654Z

## Updated at

2023-05-14T10:00:05.074958Z

## Published at

2023-05-14T14:48:31.429059Z

## 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 Nd(BO2)3 / Pnma (62) / materials id 645340
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Nd(BO2)3 / Pnma (62)
    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: Nd(BO2)3
  schema: not_defined
- subject: Pnma (62)
  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-645340/
  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: Nd(BO2)3
  description: Nd(BO2)3
  identifier: mp-645340

## Chemical composition

- identifier: mp-645340
  description: Nd(BO2)3, Z=16

## Structure for specimen

- description: Nd(BO2)3 / Pnma (62)
  category_description: Nd(BO2)3 / Pnma (62)

## 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: 3461b047-240d-4318-8819-2aaf4def2d91
  filename: band_structure.png
  content_type: image/png
  size: 76902
  md5: 437d90747ec27d9e36f277b788eab313
- id: 7304af1e-3dc9-4001-873b-dd60815ab6e1
  filename: projected_dos.png
  content_type: image/png
  size: 58211
  md5: aa7778ff149514360ba6926488c579c9
- id: a851e7bc-140d-4f95-b6de-62397f2a9642
  filename: thermal_properties.png
  content_type: image/png
  size: 28133
  md5: c1dce7af530278b826bd9959ecbbcb53
- id: b69106a9-78ff-4499-b369-034a450c8940
  filename: total_dos.png
  content_type: image/png
  size: 31796
  md5: 7469b171887b613cfe0818720e3091fc
- id: c178027e-c7ef-4a2b-ac1a-5c1009cb7255
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 204308
  md5: 3165128b50b1c78d7508f51dde727c21
- id: 3fd24392-4944-4fae-8442-7ca71b3b85f7
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 2020
  md5: 6c3b1c4e56c6f433dfa8372193bd69c5

## Thumbnail

fileset_id: 3461b047-240d-4318-8819-2aaf4def2d91
filename: band_structure.png