# First-principles lattice thermal conductivity calculation for Tl4Bi2S5 / Pnma (62) / materials id 23408 https://mdr.nims.go.jp/datasets/1d01a970-1fdf-4ecc-9cf8-df0cf99ed2ee ## File - [FORCES_FC3.xz](https://mdr.nims.go.jp/filesets/bb743816-a667-4325-a69f-37883ce3226c/download) ([Detail](https://mdr.nims.go.jp/filesets/bb743816-a667-4325-a69f-37883ce3226c.md)) - [LTC-calc.log](https://mdr.nims.go.jp/filesets/838caff9-1949-4aa2-9986-19ca7065d4b8/download) ([Detail](https://mdr.nims.go.jp/filesets/838caff9-1949-4aa2-9986-19ca7065d4b8.md)) - [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/aa856abd-3c83-4024-8b56-4fa07919e3c6/download) ([Detail](https://mdr.nims.go.jp/filesets/aa856abd-3c83-4024-8b56-4fa07919e3c6.md)) - [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/106e468a-a6d0-4add-83b8-f5e4f623d3b4/download) ([Detail](https://mdr.nims.go.jp/filesets/106e468a-a6d0-4add-83b8-f5e4f623d3b4.md)) - [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9a95990a-caa8-4a11-9273-5da730d9688f/download) ([Detail](https://mdr.nims.go.jp/filesets/9a95990a-caa8-4a11-9273-5da730d9688f.md)) - [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/fad8e7e8-7597-4d12-92a5-87d0f8440de0/download) ([Detail](https://mdr.nims.go.jp/filesets/fad8e7e8-7597-4d12-92a5-87d0f8440de0.md)) - [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/f02c7b00-21c8-4a43-8d82-64f552cd56ac/download) ([Detail](https://mdr.nims.go.jp/filesets/f02c7b00-21c8-4a43-8d82-64f552cd56ac.md)) - [band_pdos.png](https://mdr.nims.go.jp/filesets/9f8916e0-b5cd-49b7-beba-1d334c7528a7/download) ([Detail](https://mdr.nims.go.jp/filesets/9f8916e0-b5cd-49b7-beba-1d334c7528a7.md)) ## Id 1d01a970-1fdf-4ecc-9cf8-df0cf99ed2ee ## Local identifier identifier: MDR-LTC-2026Jan9/mp-23408 ## Visibility open_to_public ## State published ## Created at 2026-01-15T06:38:15.178479Z ## Updated at 2026-01-24T06:12:33.258445Z ## Published at 2026-01-24T01:51:58.496942Z ## 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 Tl4Bi2S5 / Pnma (62) / materials id 23408 title_type: original lang: en ## Description - description: | Input data used to calculate the lattice thermal conductivities of Tl4Bi2S5. 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: Tl4Bi2S5 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: Tl4Bi2S5 description: Tl4Bi2S5 ## Chemical composition - identifier: Tl4Bi2S5 description: Tl4Bi2S5 ## Structure for specimen - description: Tl4Bi2S5 category_description: Tl4Bi2S5 ## 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: bb743816-a667-4325-a69f-37883ce3226c filename: FORCES_FC3.xz content_type: application/x-xz size: 42620716 md5: 967ce7f0302551bf62b96f941a5e02cd - id: 838caff9-1949-4aa2-9986-19ca7065d4b8 filename: LTC-calc.log content_type: text/x-log size: 291414 md5: b1067fbaff36742a47dc404d4fb7e396 - id: aa856abd-3c83-4024-8b56-4fa07919e3c6 filename: phono3py_mlp_eval_fc3_disp.yaml.xz content_type: application/x-xz size: 72992 md5: 3c3ef3a7f65251e44688204dc99bed83 - id: 106e468a-a6d0-4add-83b8-f5e4f623d3b4 filename: phonopy_mlp_eval_fc2_dataset.yaml.xz content_type: application/x-xz size: 3203408 md5: b65b70d56fc47b7115b462c0577f8a5d - id: 9a95990a-caa8-4a11-9273-5da730d9688f filename: phonopy_training_dataset.yaml.xz content_type: application/x-xz size: 918328 md5: 2e52e27cfc13600f57291893adedb11d - id: fad8e7e8-7597-4d12-92a5-87d0f8440de0 filename: polymlp.yaml.xz content_type: application/x-xz size: 281896 md5: f4513bab4f663ce318ddc74d07ecdcd8 - id: f02c7b00-21c8-4a43-8d82-64f552cd56ac filename: vasp-settings.tar.xz content_type: application/x-xz size: 568 md5: 9e27674bf5bd5a8811569ca6c911da7e - id: 9f8916e0-b5cd-49b7-beba-1d334c7528a7 filename: band_pdos.png content_type: image/png size: 140612 md5: 5da87686427a87f658f40e82bc7300c0 ## Thumbnail fileset_id: 9f8916e0-b5cd-49b7-beba-1d334c7528a7 filename: band_pdos.png