# Ab-initio phonon calculation for Lu2TiO5 / Cmcm (63) / materials id 754073

https://mdr.nims.go.jp/datasets/887e689d-61d9-4bc5-869d-475fa137c36c

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/e6a1dc49-19d2-49f3-9b7a-d61147883a31/download) ([Detail](https://mdr.nims.go.jp/filesets/e6a1dc49-19d2-49f3-9b7a-d61147883a31.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/438d21bc-76a6-4909-bf7e-8fa9e4d7c24d/download) ([Detail](https://mdr.nims.go.jp/filesets/438d21bc-76a6-4909-bf7e-8fa9e4d7c24d.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/172c4bd8-276c-4a37-b096-87e00933468b/download) ([Detail](https://mdr.nims.go.jp/filesets/172c4bd8-276c-4a37-b096-87e00933468b.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/6b4cbd44-4575-410b-99e4-7f264fbd95e5/download) ([Detail](https://mdr.nims.go.jp/filesets/6b4cbd44-4575-410b-99e4-7f264fbd95e5.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e9adaee-9fd0-447f-9ac2-cb8525aefc36/download) ([Detail](https://mdr.nims.go.jp/filesets/0e9adaee-9fd0-447f-9ac2-cb8525aefc36.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/745f67c1-7ac6-4615-acd7-8f3f9e30f637/download) ([Detail](https://mdr.nims.go.jp/filesets/745f67c1-7ac6-4615-acd7-8f3f9e30f637.md))

## Id

887e689d-61d9-4bc5-869d-475fa137c36c

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-754073

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T05:21:43.950149Z

## Updated at

2023-05-14T10:00:24.454371Z

## Published at

2023-05-14T14:57:12.512362Z

## 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 Lu2TiO5 / Cmcm (63) / materials id 754073
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Lu2TiO5 / Cmcm (63)
    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: Lu2TiO5
  schema: not_defined
- subject: Cmcm (63)
  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-754073/
  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: Lu2TiO5
  description: Lu2TiO5
  identifier: mp-754073

## Chemical composition

- identifier: mp-754073
  description: Lu2TiO5, Z=4

## Structure for specimen

- description: Lu2TiO5 / Cmcm (63)
  category_description: Lu2TiO5 / Cmcm (63)

## 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: e6a1dc49-19d2-49f3-9b7a-d61147883a31
  filename: band_structure.png
  content_type: image/png
  size: 123187
  md5: 53f6631eda3b172cb6905afe5c570202
- id: 438d21bc-76a6-4909-bf7e-8fa9e4d7c24d
  filename: projected_dos.png
  content_type: image/png
  size: 45523
  md5: 194946885544d7997d6a084c24501aa3
- id: 172c4bd8-276c-4a37-b096-87e00933468b
  filename: thermal_properties.png
  content_type: image/png
  size: 28334
  md5: 88908d43042b4e0cf877204239d53c49
- id: 6b4cbd44-4575-410b-99e4-7f264fbd95e5
  filename: total_dos.png
  content_type: image/png
  size: 25310
  md5: 0b905a80f83bbc88333d6be315f33b64
- id: 0e9adaee-9fd0-447f-9ac2-cb8525aefc36
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 17052
  md5: 0be5531adb41fce5e4470aa3a3939410
- id: 745f67c1-7ac6-4615-acd7-8f3f9e30f637
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 896
  md5: 4be6bfe5991660b2d974a06230d46914

## Thumbnail

fileset_id: e6a1dc49-19d2-49f3-9b7a-d61147883a31
filename: band_structure.png