# Ab-initio phonon calculation for SiO2 / I4/mmm (139) / materials id 639734

https://mdr.nims.go.jp/datasets/71497814-c946-4627-8ded-a8f2dd4b7ba0

## Files

- [band_structure.png](https://mdr.nims.go.jp/filesets/2f9954eb-b159-4335-885b-4b3bd24f1a58/download) ([Detail](https://mdr.nims.go.jp/filesets/2f9954eb-b159-4335-885b-4b3bd24f1a58.md))
- [projected_dos.png](https://mdr.nims.go.jp/filesets/ba1f3ccf-f7ab-4283-a289-6790ffd7cc71/download) ([Detail](https://mdr.nims.go.jp/filesets/ba1f3ccf-f7ab-4283-a289-6790ffd7cc71.md))
- [thermal_properties.png](https://mdr.nims.go.jp/filesets/b53fa90a-cc20-4c88-97b5-efa0f2c98c50/download) ([Detail](https://mdr.nims.go.jp/filesets/b53fa90a-cc20-4c88-97b5-efa0f2c98c50.md))
- [total_dos.png](https://mdr.nims.go.jp/filesets/65461c99-4b66-42ff-8a92-98738a556b7e/download) ([Detail](https://mdr.nims.go.jp/filesets/65461c99-4b66-42ff-8a92-98738a556b7e.md))
- [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/530ec52f-3a3c-44d6-867e-1f23f85034dd/download) ([Detail](https://mdr.nims.go.jp/filesets/530ec52f-3a3c-44d6-867e-1f23f85034dd.md))
- [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47410f06-66b2-475d-a905-c0f44def56b2/download) ([Detail](https://mdr.nims.go.jp/filesets/47410f06-66b2-475d-a905-c0f44def56b2.md))

## Id

71497814-c946-4627-8ded-a8f2dd4b7ba0

## Local identifier

identifier: 8f5f79b2-0c92-4762-b637-1259e18b6748/mp-639734

## Visibility

open_to_public

## State

published

## Created at

2023-05-12T04:53:23.705768Z

## Updated at

2023-05-14T09:58:41.293107Z

## Published at

2023-05-14T14:48:09.938208Z

## 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 SiO2 / I4/mmm (139) / materials id 639734
  title_type: original
  lang: en

## Description

- description: |
    Ab-initio phonon calculation for SiO2 / I4/mmm (139)
    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: SiO2
  schema: not_defined
- subject: I4/mmm (139)
  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-639734/
  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: SiO2
  description: SiO2
  identifier: mp-639734

## Chemical composition

- identifier: mp-639734
  description: SiO2, Z=32

## Structure for specimen

- description: SiO2 / I4/mmm (139)
  category_description: SiO2 / I4/mmm (139)

## 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: 2f9954eb-b159-4335-885b-4b3bd24f1a58
  filename: band_structure.png
  content_type: image/png
  size: 88152
  md5: 521192e45c6cbf8ad558617e617cff2c
- id: ba1f3ccf-f7ab-4283-a289-6790ffd7cc71
  filename: projected_dos.png
  content_type: image/png
  size: 44371
  md5: 3636e499838c842778674b598164d2f8
- id: b53fa90a-cc20-4c88-97b5-efa0f2c98c50
  filename: thermal_properties.png
  content_type: image/png
  size: 29026
  md5: ebd8e8178f312e9e1744a1bb734a22bf
- id: 65461c99-4b66-42ff-8a92-98738a556b7e
  filename: total_dos.png
  content_type: image/png
  size: 24912
  md5: 16398c8e98bd986e611ebc3e61cd89c3
- id: 530ec52f-3a3c-44d6-867e-1f23f85034dd
  filename: phonopy_params.yaml.xz
  content_type: application/x-xz
  size: 24404
  md5: 399652dabd8d15c5938becd5a9358c24
- id: 47410f06-66b2-475d-a905-c0f44def56b2
  filename: vasp-settings.tar.lzma
  content_type: application/x-xz
  size: 1208
  md5: d46f927695fa3803be301da89ce843b8

## Thumbnail

fileset_id: 2f9954eb-b159-4335-885b-4b3bd24f1a58
filename: band_structure.png