# First-principles lattice thermal conductivity calculation for Rb2Ag(AsSe2)3 / P2_1/c (14) / materials id 541916 https://mdr.nims.go.jp/datasets/383478c3-9a6c-455d-b245-78d3ae130abb ## File - [FORCES_FC3.xz](https://mdr.nims.go.jp/filesets/057c37d7-f3fb-4d55-9361-895efc4993e3/download) ([Detail](https://mdr.nims.go.jp/filesets/057c37d7-f3fb-4d55-9361-895efc4993e3.md)) - [LTC-calc.log](https://mdr.nims.go.jp/filesets/43043f69-5082-469e-b68f-b808238476bc/download) ([Detail](https://mdr.nims.go.jp/filesets/43043f69-5082-469e-b68f-b808238476bc.md)) - [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c176954a-5338-4eb8-8a89-a41ed5b553c4/download) ([Detail](https://mdr.nims.go.jp/filesets/c176954a-5338-4eb8-8a89-a41ed5b553c4.md)) - [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/a39d13fc-c6b8-4b43-9ebb-70735346cbe2/download) ([Detail](https://mdr.nims.go.jp/filesets/a39d13fc-c6b8-4b43-9ebb-70735346cbe2.md)) - [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e0330ddf-7cb0-4a06-99ca-c628620141cc/download) ([Detail](https://mdr.nims.go.jp/filesets/e0330ddf-7cb0-4a06-99ca-c628620141cc.md)) - [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/e6e3dcd7-a4b5-4116-8df2-67ba0cf97f71/download) ([Detail](https://mdr.nims.go.jp/filesets/e6e3dcd7-a4b5-4116-8df2-67ba0cf97f71.md)) - [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/d84198af-58bb-4de9-86e0-617865683f84/download) ([Detail](https://mdr.nims.go.jp/filesets/d84198af-58bb-4de9-86e0-617865683f84.md)) - [band_pdos.png](https://mdr.nims.go.jp/filesets/47727291-ee11-4ee2-84c7-6319238d98da/download) ([Detail](https://mdr.nims.go.jp/filesets/47727291-ee11-4ee2-84c7-6319238d98da.md)) ## Id 383478c3-9a6c-455d-b245-78d3ae130abb ## Local identifier identifier: MDR-LTC-2026Jan9/mp-541916 ## Visibility open_to_public ## State published ## Created at 2026-01-15T06:55:18.087441Z ## Updated at 2026-01-24T02:06:40.754769Z ## Published at 2026-01-24T01:52:14.367402Z ## 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 Rb2Ag(AsSe2)3 / P2_1/c (14) / materials id 541916 title_type: original lang: en ## Description - description: | Input data used to calculate the lattice thermal conductivities of Rb2Ag(AsSe2)3. 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: Rb2Ag(AsSe2)3 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: Rb2Ag(AsSe2)3 description: Rb2Ag(AsSe2)3 ## Chemical composition - identifier: Rb2Ag(AsSe2)3 description: Rb2Ag(AsSe2)3 ## Structure for specimen - description: Rb2Ag(AsSe2)3 category_description: Rb2Ag(AsSe2)3 ## 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: 057c37d7-f3fb-4d55-9361-895efc4993e3 filename: FORCES_FC3.xz content_type: application/x-xz size: 44591616 md5: 1db01ac26a42b9afc4ad40896e5d4028 - id: 43043f69-5082-469e-b68f-b808238476bc filename: LTC-calc.log content_type: text/x-log size: 341337 md5: 826b805cbb3be1b7b28102a535cd0f70 - id: c176954a-5338-4eb8-8a89-a41ed5b553c4 filename: phono3py_mlp_eval_fc3_disp.yaml.xz content_type: application/x-xz size: 64676 md5: b9c42a62c8d9b5fb105310b2d70d4bbe - id: a39d13fc-c6b8-4b43-9ebb-70735346cbe2 filename: phonopy_mlp_eval_fc2_dataset.yaml.xz content_type: application/x-xz size: 4712756 md5: b9f326bc3e8c6cefc1fa207b6852531e - id: e0330ddf-7cb0-4a06-99ca-c628620141cc filename: phonopy_training_dataset.yaml.xz content_type: application/x-xz size: 677224 md5: 63018cafe5abb3c6f486f570db94beb4 - id: e6e3dcd7-a4b5-4116-8df2-67ba0cf97f71 filename: polymlp.yaml.xz content_type: application/x-xz size: 851956 md5: be58ecc781f9a9683141298f91e18793 - id: d84198af-58bb-4de9-86e0-617865683f84 filename: vasp-settings.tar.xz content_type: application/x-xz size: 592 md5: 43ffd15b631bc72f3c6de3ab42d4f82f - id: 47727291-ee11-4ee2-84c7-6319238d98da filename: band_pdos.png content_type: image/png size: 82741 md5: dbad5a1c2fd1853a6b974a29b42bad6d ## Thumbnail fileset_id: 47727291-ee11-4ee2-84c7-6319238d98da filename: band_pdos.png