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Ab-initio phonon calculation for Cs4Zr3S14 / C2/c (15) / materials id 680246
No full textAb-initio phonon calculation for Cs4Zr3S14 / C2/c (15)
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
Phono3py input data to calculate lattice thermal conductivities for wurtzite-ZnSe (PBE)
No full textForces and parameters required for non-analytical term correction (Born
effective charges and dielectric constants) were calculated using VASP code
with PBE. Input configurations are found in vasp-settings.tar.xz. Unit cell
and supercell size are found in phono3py_params.yaml.xz. Structure
optimization and calculation of Born effective charges and dielectric
constants were performed using the unit cell structure but not the primitive
cell
First-principles lattice thermal conductivity calculation for Si3N4 / P31c (159) / materials id 2245
No full textInitial 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
First-principles lattice thermal conductivity calculation for NaLa(CO3)2 / Pmc2_1 (26) / materials id 559868
No full textInitial 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
Ab-initio phonon calculation for KErTe2 / R-3m (166) / materials id 9263
No full textAb-initio phonon calculation for KErTe2 / R-3m (166)
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
Ab-initio phonon calculation for K2ZnCl4 / Pna2_1 (33) / materials id 618177
No full textAb-initio phonon calculation for K2ZnCl4 / Pna2_1 (33)
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
Ab-initio phonon calculation for NaMg2H3(SO4)2 / C2/m (12) / materials id 541081
No full textAb-initio phonon calculation for NaMg2H3(SO4)2 / C2/m (12)
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