# First-principles lattice thermal conductivity calculation for Rb2BaNb2Se11 / P2_1/c (14) / materials id 571293 https://mdr.nims.go.jp/datasets/0009f3db-927a-404f-95e3-a2ac932b8927 ## File - [FORCES_FC3.xz](https://mdr.nims.go.jp/filesets/c558a978-5c0c-4bd4-bba1-dce662af8e0c/download) ([Detail](https://mdr.nims.go.jp/filesets/c558a978-5c0c-4bd4-bba1-dce662af8e0c.md)) - [LTC-calc.log](https://mdr.nims.go.jp/filesets/f7f828f9-d17d-4a6d-abb1-62882c253186/download) ([Detail](https://mdr.nims.go.jp/filesets/f7f828f9-d17d-4a6d-abb1-62882c253186.md)) - [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/114f9df8-9142-4665-bf70-fe501df82468/download) ([Detail](https://mdr.nims.go.jp/filesets/114f9df8-9142-4665-bf70-fe501df82468.md)) - [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2b425fd7-2619-4194-89cb-e6d4ab937da1/download) ([Detail](https://mdr.nims.go.jp/filesets/2b425fd7-2619-4194-89cb-e6d4ab937da1.md)) - [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e3e682c1-1009-46cc-a148-737c303d8599/download) ([Detail](https://mdr.nims.go.jp/filesets/e3e682c1-1009-46cc-a148-737c303d8599.md)) - [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e8f69f2a-33e0-4d99-8301-6da8b5f8f7b7/download) ([Detail](https://mdr.nims.go.jp/filesets/e8f69f2a-33e0-4d99-8301-6da8b5f8f7b7.md)) - [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/9ca6fc5a-7c8b-49b1-b8da-7893e0443652/download) ([Detail](https://mdr.nims.go.jp/filesets/9ca6fc5a-7c8b-49b1-b8da-7893e0443652.md)) - [band_pdos.png](https://mdr.nims.go.jp/filesets/cdbcff4e-7490-4e13-9ed2-15b36d978c6b/download) ([Detail](https://mdr.nims.go.jp/filesets/cdbcff4e-7490-4e13-9ed2-15b36d978c6b.md)) ## Id 0009f3db-927a-404f-95e3-a2ac932b8927 ## Local identifier identifier: MDR-LTC-2026Jan9/mp-571293 ## Visibility open_to_public ## State published ## Created at 2026-01-15T07:01:15.619433Z ## Updated at 2026-01-23T05:53:42.573407Z ## Published at 2026-01-23T03:09:32.916851Z ## 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 Rb2BaNb2Se11 / P2_1/c (14) / materials id 571293 title_type: original lang: en ## Description - description: | Input data used to calculate the lattice thermal conductivities of Rb2BaNb2Se11. 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: Rb2BaNb2Se11 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: Rb2BaNb2Se11 description: Rb2BaNb2Se11 ## Chemical composition - identifier: Rb2BaNb2Se11 description: Rb2BaNb2Se11 ## Structure for specimen - description: Rb2BaNb2Se11 category_description: Rb2BaNb2Se11 ## 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: c558a978-5c0c-4bd4-bba1-dce662af8e0c filename: FORCES_FC3.xz content_type: application/x-xz size: 106444324 md5: 7ee062a69f0719b8b6d2de1703700aeb - id: f7f828f9-d17d-4a6d-abb1-62882c253186 filename: LTC-calc.log content_type: text/x-log size: 428083 md5: 221bc214a1d5251898f616d0c4a7fcc3 - id: 114f9df8-9142-4665-bf70-fe501df82468 filename: phono3py_mlp_eval_fc3_disp.yaml.xz content_type: application/x-xz size: 119548 md5: 87a161afec692642683dd67bc13225a6 - id: 2b425fd7-2619-4194-89cb-e6d4ab937da1 filename: phonopy_mlp_eval_fc2_dataset.yaml.xz content_type: application/x-xz size: 10976636 md5: 8c3848426f3f8e21d4dbb6718b603206 - id: e3e682c1-1009-46cc-a148-737c303d8599 filename: phonopy_training_dataset.yaml.xz content_type: application/x-xz size: 906512 md5: 4bd410decf1c5cb6a2e258cf9df23488 - id: e8f69f2a-33e0-4d99-8301-6da8b5f8f7b7 filename: polymlp.yaml.xz content_type: application/x-xz size: 795568 md5: 21fd7e16e07d04f7cfe7c4f3d0b654b6 - id: 9ca6fc5a-7c8b-49b1-b8da-7893e0443652 filename: vasp-settings.tar.xz content_type: application/x-xz size: 572 md5: bf41a890ed141b24ef4e8dc2251ca00d - id: cdbcff4e-7490-4e13-9ed2-15b36d978c6b filename: band_pdos.png content_type: image/png size: 87443 md5: 850e41d82c13af77f5b115c7e9d46131 ## Thumbnail fileset_id: cdbcff4e-7490-4e13-9ed2-15b36d978c6b filename: band_pdos.png