# Ab-initio phonon calculation for Lu2SiO5 / P2_1/c (14) / materials id 18195

https://mdr.nims.go.jp/datasets/5a76119d-5aa8-4212-9d4a-ab7b3a8071d8

## File

- [band_structure.png](https://mdr.nims.go.jp/filesets/410721b8-73b7-4774-930f-47339a5f7d4a/download) ([Detail](https://mdr.nims.go.jp/filesets/410721b8-73b7-4774-930f-47339a5f7d4a.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/275f61cc-32f7-4989-bc5d-233004f8a50c/download) ([Detail](https://mdr.nims.go.jp/filesets/275f61cc-32f7-4989-bc5d-233004f8a50c.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/dbac5ca0-4c13-469d-94d8-f16e3323ed1f/download) ([Detail](https://mdr.nims.go.jp/filesets/dbac5ca0-4c13-469d-94d8-f16e3323ed1f.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/63d4af8b-3050-41da-951e-370a042b0ce8/download) ([Detail](https://mdr.nims.go.jp/filesets/63d4af8b-3050-41da-951e-370a042b0ce8.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41142ae5-48cc-4a02-a591-2f7cad50ec63/download) ([Detail](https://mdr.nims.go.jp/filesets/41142ae5-48cc-4a02-a591-2f7cad50ec63.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/670bbf56-c337-4444-8301-044c56d645c2/download) ([Detail](https://mdr.nims.go.jp/filesets/670bbf56-c337-4444-8301-044c56d645c2.md))

## Id

5a76119d-5aa8-4212-9d4a-ab7b3a8071d8

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-18195

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T02:30:35.076489Z

## Updated at

2023-05-14T09:34:52.440058Z

## Published at

2023-05-14T15:11:43.550324Z

## 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 Lu2SiO5 / P2_1/c (14) / materials id 18195
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for Lu2SiO5 / 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: Lu2SiO5
  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-18195/
  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: Lu2SiO5
  description: Lu2SiO5
  identifier: mp-18195

## Chemical composition

- identifier: mp-18195
  description: Lu2SiO5, Z=4

## Structure for specimen

- description: Lu2SiO5 / P2_1/c (14)
  category_description: Lu2SiO5 / 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: 410721b8-73b7-4774-930f-47339a5f7d4a
  filename: band_structure.png
  content_type: image/png
  size: 82958
  md5: 494913e8a40438d0fbde1b5dd7a4b910
- id: 275f61cc-32f7-4989-bc5d-233004f8a50c
  filename: projected_dos.png
  content_type: image/png
  size: 61340
  md5: 506921263074babd93f0382b20560787
- id: dbac5ca0-4c13-469d-94d8-f16e3323ed1f
  filename: thermal_properties.png
  content_type: image/png
  size: 27273
  md5: ebf67700bbb46ad66eb97de776440101
- id: 63d4af8b-3050-41da-951e-370a042b0ce8
  filename: total_dos.png
  content_type: image/png
  size: 27794
  md5: 1cb6a56649e4163d6d8ebf38bd7db1d7
- id: 41142ae5-48cc-4a02-a591-2f7cad50ec63
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 63088
  md5: cb3492bd0a9c4498f44b68a3936bd308
- id: 670bbf56-c337-4444-8301-044c56d645c2
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1048
  md5: 55d9d0f4348cc6e4be34724282d95690

## Thumbnail

fileset_id: 410721b8-73b7-4774-930f-47339a5f7d4a
filename: band_structure.png