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MDR lattice thermal conductivity calculation database

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Description:

Input data used to calculate the lattice thermal conductivities of
Bi3ClO4.

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:

Input data used to calculate the lattice thermal conductivities of
Bi3ClO4.

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.

Data origin type: simulation

Rights:

• Creative Commons BY Attribution 4.0 International
  Creative Commons Attribution 4.0 International

Keyword: Lattice thermal conductivity, Bi3ClO4

Date published:

Publisher: NIMS

Journal:

Funding:

Manuscript type: Not a journal article

MDR DOI:

First published URL:

Related item:

Other identifier(s):

Contact agent: Atsushi Togo (National Institute for Materials Science) togo.atsushi@nims.go.jp

Updated at: 2026-01-24 12:11:53 +0900

Published on MDR: 2026-01-24 10:52:22 +0900