# First-principles lattice thermal conductivity calculation for NaW6NCl18 / P6_3/m (176) / materials id 569050 https://mdr.nims.go.jp/datasets/f23eb698-f09d-459e-9a9c-bbef2d010b8f ## File - [FORCES_FC3.xz](https://mdr.nims.go.jp/filesets/4ae929ac-2adc-4e2c-be0b-31c6d4182ed7/download) ([Detail](https://mdr.nims.go.jp/filesets/4ae929ac-2adc-4e2c-be0b-31c6d4182ed7.md)) - [LTC-calc.log](https://mdr.nims.go.jp/filesets/0f01f944-630d-426b-aa50-218683a0ef26/download) ([Detail](https://mdr.nims.go.jp/filesets/0f01f944-630d-426b-aa50-218683a0ef26.md)) - [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/81b23258-8994-409f-a3db-88207d2ef139/download) ([Detail](https://mdr.nims.go.jp/filesets/81b23258-8994-409f-a3db-88207d2ef139.md)) - [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f5bc9d64-03b2-4f37-a2a4-ac5e72ccf498/download) ([Detail](https://mdr.nims.go.jp/filesets/f5bc9d64-03b2-4f37-a2a4-ac5e72ccf498.md)) - [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/cb64083e-e913-4a71-b660-17cb7ed3d97f/download) ([Detail](https://mdr.nims.go.jp/filesets/cb64083e-e913-4a71-b660-17cb7ed3d97f.md)) - [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/97aa027a-2d41-4778-9afc-5f8b8bbc4adc/download) ([Detail](https://mdr.nims.go.jp/filesets/97aa027a-2d41-4778-9afc-5f8b8bbc4adc.md)) - [vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/351e914c-9da0-4369-b76b-f64fac42fe42/download) ([Detail](https://mdr.nims.go.jp/filesets/351e914c-9da0-4369-b76b-f64fac42fe42.md)) - [band_pdos.png](https://mdr.nims.go.jp/filesets/3ef4b0ce-d71c-4371-bbeb-831cc9bfa086/download) ([Detail](https://mdr.nims.go.jp/filesets/3ef4b0ce-d71c-4371-bbeb-831cc9bfa086.md)) ## Id f23eb698-f09d-459e-9a9c-bbef2d010b8f ## Local identifier identifier: MDR-LTC-2026Jan9/mp-569050 ## Visibility open_to_public ## State published ## Created at 2026-01-15T06:36:15.379092Z ## Updated at 2026-01-24T06:08:38.128221Z ## Published at 2026-01-24T01:53:23.046017Z ## 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 NaW6NCl18 / P6_3/m (176) / materials id 569050 title_type: original lang: en ## Description - description: | Input data used to calculate the lattice thermal conductivities of NaW6NCl18. 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: NaW6NCl18 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: NaW6NCl18 description: NaW6NCl18 ## Chemical composition - identifier: NaW6NCl18 description: NaW6NCl18 ## Structure for specimen - description: NaW6NCl18 category_description: NaW6NCl18 ## 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: 4ae929ac-2adc-4e2c-be0b-31c6d4182ed7 filename: FORCES_FC3.xz content_type: application/x-xz size: 5160024 md5: 2a68bd459a150897a21f3f48875a7373 - id: 0f01f944-630d-426b-aa50-218683a0ef26 filename: LTC-calc.log content_type: text/x-log size: 207423 md5: bda3ccff664805a4c1ef47d31dfc6e2b - id: 81b23258-8994-409f-a3db-88207d2ef139 filename: phono3py_mlp_eval_fc3_disp.yaml.xz content_type: application/x-xz size: 18784 md5: 66864b2d8b32f42465a4c33f34e779d0 - id: f5bc9d64-03b2-4f37-a2a4-ac5e72ccf498 filename: phonopy_mlp_eval_fc2_dataset.yaml.xz content_type: application/x-xz size: 1014084 md5: 17bbf9d37755627f361852615e5a6c0f - id: cb64083e-e913-4a71-b660-17cb7ed3d97f filename: phonopy_training_dataset.yaml.xz content_type: application/x-xz size: 376148 md5: ac792e09ee293778081b15b1830c3ebe - id: 97aa027a-2d41-4778-9afc-5f8b8bbc4adc filename: polymlp.yaml.xz content_type: application/x-xz size: 599700 md5: 07e8eef820003e9f5b02e9b1cac857ae - id: 351e914c-9da0-4369-b76b-f64fac42fe42 filename: vasp-settings.tar.xz content_type: application/x-xz size: 600 md5: 89948e4facd0c896700d389ef5877e6f - id: 3ef4b0ce-d71c-4371-bbeb-831cc9bfa086 filename: band_pdos.png content_type: image/png size: 50688 md5: ed56967e3158f17bd1ee1da007ab760d ## Thumbnail fileset_id: 3ef4b0ce-d71c-4371-bbeb-831cc9bfa086 filename: band_pdos.png