# First-principles lattice thermal conductivity calculation for Be3P2 / Ia-3 (206) / materials id 567841

https://mdr.nims.go.jp/datasets/827ff73a-e72b-4593-9fae-9f4f82e1cdd1

## File

- [FORCES_FC3.xz](https://mdr.nims.go.jp/filesets/7dd91374-f7fa-494a-bae5-6a6b96fa2011/download) ([Detail](https://mdr.nims.go.jp/filesets/7dd91374-f7fa-494a-bae5-6a6b96fa2011.md))
- [LTC-calc.log](https://mdr.nims.go.jp/filesets/e6fa0acc-1fdd-40fa-8f11-2e17fa7f51a6/download) ([Detail](https://mdr.nims.go.jp/filesets/e6fa0acc-1fdd-40fa-8f11-2e17fa7f51a6.md))
- [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/837cc185-3ede-451d-bde0-041227d86549/download) ([Detail](https://mdr.nims.go.jp/filesets/837cc185-3ede-451d-bde0-041227d86549.md))
- [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ebb34c18-7432-4154-b3d1-56f180903aa4/download) ([Detail](https://mdr.nims.go.jp/filesets/ebb34c18-7432-4154-b3d1-56f180903aa4.md))
- [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/94f974c3-a289-4d74-9916-9a2428dc6ac3/download) ([Detail](https://mdr.nims.go.jp/filesets/94f974c3-a289-4d74-9916-9a2428dc6ac3.md))
- [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/27a33b72-6708-4908-9e7b-625e213f0492/download) ([Detail](https://mdr.nims.go.jp/filesets/27a33b72-6708-4908-9e7b-625e213f0492.md))
- [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/faa1f6bf-4735-483b-b081-56afd0c90b03/download) ([Detail](https://mdr.nims.go.jp/filesets/faa1f6bf-4735-483b-b081-56afd0c90b03.md))
- [band_pdos.png](https://mdr.nims.go.jp/filesets/5f31c4e2-d9db-49a5-9166-5071814cdc1c/download) ([Detail](https://mdr.nims.go.jp/filesets/5f31c4e2-d9db-49a5-9166-5071814cdc1c.md))

## Id

827ff73a-e72b-4593-9fae-9f4f82e1cdd1

## Local identifier

identifier: MDR-LTC-2026Jan9/mp-567841

## Visibility

open_to_public

## State

published

## Created at

2026-01-15T06:42:53.150993Z

## Updated at

2026-01-24T06:23:11.823680Z

## Published at

2026-01-24T01:52:58.146828Z

## Doi



## First published url



## Date published



## Recorded date published



## Resource type

dataset

## Manuscript type

na

## Collection

- id: 0113dccc-ec45-42ed-86db-f455f9b63fb1
  identifier: https://mdr.nims.go.jp/pid/0113dccc-ec45-42ed-86db-f455f9b63fb1
  title: MDR lattice thermal conductivity calculation database

## Title

- title: First-principles lattice thermal conductivity calculation for Be3P2 / Ia-3
    (206) / materials id 567841
  title_type: original
  lang: en

## Description

- description: |
    Input data used to calculate the lattice thermal conductivities of
    Be3P2.
  description_type: abstract
  lang: en
- description: |
    Initial geometry optimization of the conventional unit cell, standardized by
    the spglib code, was performed using the VASP code with the PBEsol
    exchange-correlation functional. Supercell forces and energies were
    calculated using the VASP code, and these data were used to develop
    polynomial machine learning potentials (MLPs) with the pypolymlp code. The
    generated MLPs are stored in polymlp.yaml.xz. Parameters required for the
    non-analytical term correction (Born effective charges and dielectric
    constants) were calculated using the VASP code with the primitive cell.
    These VASP results are provided in phonopy_training_dataset.yaml.xz, and the
    VASP input configurations can be found in vasp-settings.tar.xz. The
    primitive cell, unit cell, and supercell structures used for the VASP
    calculations are also provided in phonopy_training_dataset.yaml.xz. The
    internal atomic positions of the supercell were then optimized using the
    pypolymlp code under symmetry constraints; the relaxed structure can be
    found in phonopy_mlp_eval_fc2_dataset.yaml.xz (or
    phono3py_mlp_eval_fc3_disp.yaml.xz). Second-order force constants (fc2) can
    be calculated using the phonopy and symfc codes with the displacement–force
    dataset evaluated by the pypolymlp code, which is stored in
    phonopy_mlp_eval_fc2_dataset.yaml.xz. Third-order force constants (fc3) can
    be calculated using the built-in finite difference approach in the phono3py
    code with the displacement–force dataset stored in
    phono3py_mlp_eval_fc3_disp.yaml.xz (displacements) and FORCES_FC3.xz
    (forces). As an example, lattice thermal conductivities (LTCs) were
    calculated using the phono3py code with fc2 and fc3, and the calculation log
    is provided in LTC-calc.log. The harmonic phonon band structure and density
    of states are plotted in band_pdos.png. The band path was generated using
    the SeeK-path code.
  description_type: abstract
  lang: en
- description: |
    Input data used to calculate the lattice thermal conductivities of
    Be3P2.
  description_type: abstract
  lang: en
- description: |
    Initial geometry optimization of the conventional unit cell, standardized by
    the spglib code, was performed using the VASP code with the PBEsol
    exchange-correlation functional. Supercell forces and energies were
    calculated using the VASP code, and these data were used to develop
    polynomial machine learning potentials (MLPs) with the pypolymlp code. The
    generated MLPs are stored in polymlp.yaml.xz. Parameters required for the
    non-analytical term correction (Born effective charges and dielectric
    constants) were calculated using the VASP code with the primitive cell.
    These VASP results are provided in phonopy_training_dataset.yaml.xz, and the
    VASP input configurations can be found in vasp-settings.tar.xz. The
    primitive cell, unit cell, and supercell structures used for the VASP
    calculations are also provided in phonopy_training_dataset.yaml.xz. The
    internal atomic positions of the supercell were then optimized using the
    pypolymlp code under symmetry constraints; the relaxed structure can be
    found in phonopy_mlp_eval_fc2_dataset.yaml.xz (or
    phono3py_mlp_eval_fc3_disp.yaml.xz). Second-order force constants (fc2) can
    be calculated using the phonopy and symfc codes with the displacement–force
    dataset evaluated by the pypolymlp code, which is stored in
    phonopy_mlp_eval_fc2_dataset.yaml.xz. Third-order force constants (fc3) can
    be calculated using the built-in finite difference approach in the phono3py
    code with the displacement–force dataset stored in
    phono3py_mlp_eval_fc3_disp.yaml.xz (displacements) and FORCES_FC3.xz
    (forces). As an example, lattice thermal conductivities (LTCs) were
    calculated using the phono3py code with fc2 and fc3, and the calculation log
    is provided in LTC-calc.log. The harmonic phonon band structure and density
    of states are plotted in band_pdos.png. The band path was generated using
    the SeeK-path code.
  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: Center for Basic Research on Materials
  ror: https://ror.org/026v1ze26

## Contact agent

- name: Atsushi Togo
  email: togo.atsushi@nims.go.jp
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Publisher

organization: NIMS
ror: https://ror.org/026v1ze26

## Managing organization

organization: National Institute for Materials Science
department: CBRM
ror: https://ror.org/026v1ze26

## Keyword

- subject: Lattice thermal conductivity
  schema: not_defined
- subject: Be3P2
  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



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen

- name: Be3P2
  description: Be3P2

## Chemical composition

- identifier: Be3P2
  description: Be3P2

## Structure for specimen

- description: Be3P2
  category_description: Be3P2

## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software

- name: phono3py
  identifier: https://github.com/phonopy/phono3py
- name: phonopy
  identifier: https://github.com/phonopy/phonopy
- name: spglib
  identifier: https://github.com/spglib/spglib
- name: symfc
  identifier: https://github.com/symfc/symfc
- name: pypolymlp
  identifier: https://github.com/sekocha/pypolymlp
- name: VASP
  identifier: https://www.vasp.at/
- name: Seek-path
  identifier: https://github.com/giovannipizzi/seekpath

## Custom property



## Fileset

- id: 7dd91374-f7fa-494a-bae5-6a6b96fa2011
  filename: FORCES_FC3.xz
  content_type: application/x-xz
  size: 4263320
  md5: a3985bcf825ee059a15d887a2447e0ca
- id: e6fa0acc-1fdd-40fa-8f11-2e17fa7f51a6
  filename: LTC-calc.log
  content_type: text/x-log
  size: 228101
  md5: 30db39d896a35ad93e264a3eeb7cfded
- id: 837cc185-3ede-451d-bde0-041227d86549
  filename: phono3py_mlp_eval_fc3_disp.yaml.xz
  content_type: application/x-xz
  size: 12012
  md5: 79335da054936ee78069a946d1842f0f
- id: ebb34c18-7432-4154-b3d1-56f180903aa4
  filename: phonopy_mlp_eval_fc2_dataset.yaml.xz
  content_type: application/x-xz
  size: 662760
  md5: fe4ff3fa0caebd7766acabdcd79fa60b
- id: 94f974c3-a289-4d74-9916-9a2428dc6ac3
  filename: phonopy_training_dataset.yaml.xz
  content_type: application/x-xz
  size: 568424
  md5: 4856b3f4dbc8ce23ea3e6df4283abea7
- id: 27a33b72-6708-4908-9e7b-625e213f0492
  filename: polymlp.yaml.xz
  content_type: application/x-xz
  size: 68980
  md5: 8c98d7acb9b5fef99653f43a2a53c96a
- id: faa1f6bf-4735-483b-b081-56afd0c90b03
  filename: vasp-settings.tar.xz
  content_type: application/x-xz
  size: 556
  md5: 2e80d09a0380e0afbe44c84bfc50ce18
- id: 5f31c4e2-d9db-49a5-9166-5071814cdc1c
  filename: band_pdos.png
  content_type: image/png
  size: 126730
  md5: daabb555963a9811b809003389886c64

## Thumbnail

fileset_id: 5f31c4e2-d9db-49a5-9166-5071814cdc1c
filename: band_pdos.png