# Ab-initio phonon calculation for La2ReO5 / I4/m (87) / materials id 27539

https://mdr.nims.go.jp/datasets/72619117-89c6-4107-9300-ed4dd3a0b703

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/cde23f12-059c-4458-934c-13b90a2a2ec0/download) ([Detail](https://mdr.nims.go.jp/filesets/cde23f12-059c-4458-934c-13b90a2a2ec0.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/c28a88bd-e4b1-44bf-bd7b-275e0ddca91a/download) ([Detail](https://mdr.nims.go.jp/filesets/c28a88bd-e4b1-44bf-bd7b-275e0ddca91a.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/a7c651d9-f043-47b1-8d7f-eb451fe6d45e/download) ([Detail](https://mdr.nims.go.jp/filesets/a7c651d9-f043-47b1-8d7f-eb451fe6d45e.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/fc43c400-6c2c-4592-9387-f18943eb7d84/download) ([Detail](https://mdr.nims.go.jp/filesets/fc43c400-6c2c-4592-9387-f18943eb7d84.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15e62924-e827-4a39-b8b4-9da383b7fb6e/download) ([Detail](https://mdr.nims.go.jp/filesets/15e62924-e827-4a39-b8b4-9da383b7fb6e.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f7eb76b-3e56-4495-bae8-9c1684f6261d/download) ([Detail](https://mdr.nims.go.jp/filesets/2f7eb76b-3e56-4495-bae8-9c1684f6261d.md))

## Id

72619117-89c6-4107-9300-ed4dd3a0b703

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-27539

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:54:10.793894Z

## Updated at

2023-05-14T09:42:49.471909Z

## Published at

2023-05-14T14:49:28.683756Z

## 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 La2ReO5 / I4/m (87) / materials id 27539
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for La2ReO5 / I4/m (87)
    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: La2ReO5
  schema: not_defined
- subject: I4/m (87)
  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-27539/
  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: La2ReO5
  description: La2ReO5
  identifier: mp-27539

## Chemical composition

- identifier: mp-27539
  description: La2ReO5, Z=4

## Structure for specimen

- description: La2ReO5 / I4/m (87)
  category_description: La2ReO5 / I4/m (87)

## 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: cde23f12-059c-4458-934c-13b90a2a2ec0
  filename: band_structure.png
  content_type: image/png
  size: 77056
  md5: c950f465b268bf2ad6933420d7d74885
- id: c28a88bd-e4b1-44bf-bd7b-275e0ddca91a
  filename: projected_dos.png
  content_type: image/png
  size: 42576
  md5: 50e11e226468e342ed25988530ccafc4
- id: a7c651d9-f043-47b1-8d7f-eb451fe6d45e
  filename: thermal_properties.png
  content_type: image/png
  size: 28385
  md5: 73b29b0ca1e27b789200fd83817a24dd
- id: fc43c400-6c2c-4592-9387-f18943eb7d84
  filename: total_dos.png
  content_type: image/png
  size: 25413
  md5: 37fce1bda08b1bdd3631ea6ce412dfe4
- id: 15e62924-e827-4a39-b8b4-9da383b7fb6e
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 10600
  md5: f1c2db01b2d64614146625d6b064fc72
- id: 2f7eb76b-3e56-4495-bae8-9c1684f6261d
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 904
  md5: 28776afe5c2b4a796409383b41fda3bf

## Thumbnail

fileset_id: cde23f12-059c-4458-934c-13b90a2a2ec0
filename: band_structure.png