# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/81b23258-8994-409f-a3db-88207d2ef139/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [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) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.459134509423078, 1.478949580769228, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.833907861538462 ] - # 3 (W) - [ 1.486314693842710, -0.884487940525539, 0.301303108557054 ] - [ -0.904350179371695, 1.885312461029085, -0.475810622064795 ] - [ 0.133803001672832, -0.187962883882689, 2.064901781538462 ] - # 4 (W) - [ 2.560152646776990, 0.284369548179055, 0.562715640377113 ] - [ 0.264507309332892, 0.811474508094805, 0.023030835217230 ] - [ 0.229682133247411, 0.021895356609940, 2.064901781538462 ] - # 5 (W) - [ 2.560152646776990, 0.284369548179055, 0.562715640377113 ] - [ 0.264507309332892, 0.811474508094805, 0.023030835217230 ] - [ 0.229682133247411, 0.021895356609940, 2.064901781538462 ] - # 6 (W) - [ 1.010973391687992, 0.629911750615714, 0.261412531820059 ] - [ 0.610049511769573, 2.360653763183802, 0.498841457282025 ] - [ 0.095879131574579, 0.209858240492630, 2.064901781538462 ] - # 7 (W) - [ 1.486314693842710, -0.884487940525539, -0.301303108557054 ] - [ -0.904350179371695, 1.885312461029085, 0.475810622064795 ] - [ -0.133803001672832, 0.187962883882689, 2.064901781538462 ] - # 8 (W) - [ 1.010973391687992, 0.629911750615714, 0.261412531820059 ] - [ 0.610049511769573, 2.360653763183802, 0.498841457282025 ] - [ 0.095879131574579, 0.209858240492630, 2.064901781538462 ] - # 9 (W) - [ 1.010973391687992, 0.629911750615714, -0.261412531820059 ] - [ 0.610049511769573, 2.360653763183802, -0.498841457282025 ] - [ -0.095879131574579, -0.209858240492630, 2.064901781538462 ] - # 10 (W) - [ 1.486314693842710, -0.884487940525539, 0.301303108557054 ] - [ -0.904350179371695, 1.885312461029085, -0.475810622064795 ] - [ 0.133803001672832, -0.187962883882689, 2.064901781538462 ] - # 11 (W) - [ 1.010973391687992, 0.629911750615714, -0.261412531820059 ] - [ 0.610049511769573, 2.360653763183802, -0.498841457282025 ] - [ -0.095879131574579, -0.209858240492630, 2.064901781538462 ] - # 12 (W) - [ 1.486314693842710, -0.884487940525539, -0.301303108557054 ] - [ -0.904350179371695, 1.885312461029085, 0.475810622064795 ] - [ -0.133803001672832, 0.187962883882689, 2.064901781538462 ] - # 13 (W) - [ 2.560152646776990, 0.284369548179055, -0.562715640377113 ] - [ 0.264507309332892, 0.811474508094805, -0.023030835217230 ] - [ -0.229682133247411, -0.021895356609940, 2.064901781538462 ] - # 14 (W) - [ 2.560152646776990, 0.284369548179055, -0.562715640377113 ] - [ 0.264507309332892, 0.811474508094805, -0.023030835217230 ] - [ -0.229682133247411, -0.021895356609940, 2.064901781538462 ] - # 15 (N) - [ -0.549985169230769, 0.008661989423077, 0.000000000000000 ] - [ -0.008661989423077, -0.549985169230769, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.994437878461538 ] - # 16 (N) - [ -0.549985169230769, 0.008661989423077, 0.000000000000000 ] - [ -0.008661989423077, -0.549985169230769, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.994437878461538 ] - # 17 (Cl) - [ -0.473886971438924, -0.514932183049625, 0.342862574191520 ] - [ -0.355884048562456, -1.647690917022615, 0.940267858197495 ] - [ 0.220033087979312, 0.734694497744028, -0.980257488461538 ] - # 18 (Cl) - [ -0.577214732161854, 0.447603779887099, 0.000000000000000 ] - [ 0.474663241040950, -0.292569212966351, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790955008461539 ] - # 19 (Cl) - [ 0.035622741832916, -0.120841360460574, 0.000000000000000 ] - [ -0.093781899306735, -0.905406686961121, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790955008461539 ] - # 20 (Cl) - [ -0.977165441324745, 0.646452008628371, 0.642864564465255 ] - [ 0.805500143115554, -1.144412447136794, -0.767061628355537 ] - [ 0.526247555077322, -0.557901492735230, -0.980257488461538 ] - # 21 (Cl) - [ -0.977165441324745, 0.646452008628371, -0.642864564465255 ] - [ 0.805500143115554, -1.144412447136794, 0.767061628355537 ] - [ -0.526247555077322, 0.557901492735230, -0.980257488461538 ] - # 22 (Cl) - [ -0.473886971438924, -0.514932183049625, -0.342862574191520 ] - [ -0.355884048562456, -1.647690917022615, -0.940267858197495 ] - [ -0.220033087979312, -0.734694497744028, -0.980257488461538 ] - # 23 (Cl) - [ -0.763083927363370, -0.367351611157294, 0.000000000000000 ] - [ -0.340292150003446, -0.106700017764835, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790955008461539 ] - # 24 (Cl) - [ -0.362945851804815, -0.017101817702963, -0.549041833098323 ] - [ -0.005331403215783, -0.330206233323390, -0.060270932026663 ] - [ -0.526913000817373, -0.101786402729129, -0.417831088461538 ] - # 25 (Cl) - [ -0.348105007545917, 0.013899768643659, -0.326717074794020 ] - [ 0.025670183130839, -0.345047077582287, 0.445348709190193 ] - [ -0.351606110931943, 0.405426842927570, -0.417831088461538 ] - # 26 (Cl) - [ -0.328677268341575, -0.014453572671465, -0.222324758304303 ] - [ -0.002683158184286, -0.364474816786630, -0.505619641216857 ] - [ -0.175306889885430, -0.507213245656698, -0.417831088461538 ] - # 27 (Cl) - [ -0.763083927363370, -0.367351611157294, 0.000000000000000 ] - [ -0.340292150003446, -0.106700017764835, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790955008461539 ] - # 28 (Cl) - [ -0.821996767067129, 0.094704073194553, 0.000000000000000 ] - [ 0.077596324348404, -0.041323258061076, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.822494728461539 ] - # 29 (Cl) - [ -1.731314419928640, -0.370092027309515, 0.985727138656775 ] - [ -0.211043892822328, -0.390263468532898, 0.173206229841959 ] - [ 0.746280643056634, 0.176793005008798, -0.980257488461538 ] - # 30 (Cl) - [ -0.977165441324745, 0.646452008628371, -0.642864564465255 ] - [ 0.805500143115554, -1.144412447136794, 0.767061628355537 ] - [ -0.526247555077322, 0.557901492735230, -0.980257488461538 ] - # 31 (Cl) - [ -0.473886971438924, -0.514932183049625, -0.342862574191520 ] - [ -0.355884048562456, -1.647690917022615, -0.940267858197495 ] - [ -0.220033087979312, -0.734694497744028, -0.980257488461538 ] - # 32 (Cl) - [ -0.362945851804815, -0.017101817702963, 0.549041833098323 ] - [ -0.005331403215783, -0.330206233323390, 0.060270932026663 ] - [ 0.526913000817373, 0.101786402729129, -0.417831088461538 ] - # 33 (Cl) - [ -0.328677268341575, -0.014453572671465, 0.222324758304303 ] - [ -0.002683158184286, -0.364474816786630, 0.505619641216857 ] - [ 0.175306889885430, 0.507213245656698, -0.417831088461538 ] - # 34 (Cl) - [ -1.731314419928640, -0.370092027309515, 0.985727138656775 ] - [ -0.211043892822328, -0.390263468532898, 0.173206229841959 ] - [ 0.746280643056634, 0.176793005008798, -0.980257488461538 ] - # 35 (Cl) - [ -1.731314419928640, -0.370092027309515, -0.985727138656775 ] - [ -0.211043892822328, -0.390263468532898, -0.173206229841959 ] - [ -0.746280643056634, -0.176793005008798, -0.980257488461538 ] - # 36 (Cl) - [ -0.821996767067129, 0.094704073194553, 0.000000000000000 ] - [ 0.077596324348404, -0.041323258061076, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.822494728461539 ] - # 37 (Cl) - [ -0.977165441324745, 0.646452008628371, 0.642864564465255 ] - [ 0.805500143115554, -1.144412447136794, -0.767061628355537 ] - [ 0.526247555077322, -0.557901492735230, -0.980257488461538 ] - # 38 (Cl) - [ -0.348105007545917, 0.013899768643659, -0.326717074794020 ] - [ 0.025670183130839, -0.345047077582287, 0.445348709190193 ] - [ -0.351606110931943, 0.405426842927570, -0.417831088461538 ] - # 39 (Cl) - [ -0.473886971438924, -0.514932183049625, 0.342862574191520 ] - [ -0.355884048562456, -1.647690917022615, 0.940267858197495 ] - [ 0.220033087979312, 0.734694497744028, -0.980257488461538 ] - # 40 (Cl) - [ -0.577214732161854, 0.447603779887099, 0.000000000000000 ] - [ 0.474663241040950, -0.292569212966351, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790955008461539 ] - # 41 (Cl) - [ -1.731314419928640, -0.370092027309515, -0.985727138656775 ] - [ -0.211043892822328, -0.390263468532898, -0.173206229841959 ] - [ -0.746280643056634, -0.176793005008798, -0.980257488461538 ] - # 42 (Cl) - [ -0.328677268341575, -0.014453572671465, -0.222324758304303 ] - [ -0.002683158184286, -0.364474816786630, -0.505619641216857 ] - [ -0.175306889885430, -0.507213245656698, -0.417831088461538 ] - # 43 (Cl) - [ -0.348105007545917, 0.013899768643659, 0.326717074794020 ] - [ 0.025670183130839, -0.345047077582287, -0.445348709190193 ] - [ 0.351606110931943, -0.405426842927570, -0.417831088461538 ] - # 44 (Cl) - [ -0.311099895989768, -0.372562770393052, 0.000000000000000 ] - [ -0.389670519239209, -0.552220129138437, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.822494728461539 ] - # 45 (Cl) - [ -0.362945851804815, -0.017101817702963, -0.549041833098323 ] - [ -0.005331403215783, -0.330206233323390, -0.060270932026663 ] - [ -0.526913000817373, -0.101786402729129, -0.417831088461538 ] - # 46 (Cl) - [ -0.362945851804815, -0.017101817702963, 0.549041833098323 ] - [ -0.005331403215783, -0.330206233323390, 0.060270932026663 ] - [ 0.526913000817373, 0.101786402729129, -0.417831088461538 ] - # 47 (Cl) - [ -0.311099895989768, -0.372562770393052, 0.000000000000000 ] - [ -0.389670519239209, -0.552220129138437, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.822494728461539 ] - # 48 (Cl) - [ 0.035622741832916, -0.120841360460574, 0.000000000000000 ] - [ -0.093781899306735, -0.905406686961121, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.790955008461539 ] - # 49 (Cl) - [ -0.161883374635409, 0.303520320467730, 0.000000000000000 ] - [ 0.286412571621574, -0.701436650492795, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.822494728461539 ] - # 50 (Cl) - [ -0.328677268341575, -0.014453572671465, 0.222324758304303 ] - [ -0.002683158184286, -0.364474816786630, 0.505619641216857 ] - [ 0.175306889885430, 0.507213245656698, -0.417831088461538 ] - # 51 (Cl) - [ -0.348105007545917, 0.013899768643659, 0.326717074794020 ] - [ 0.025670183130839, -0.345047077582287, -0.445348709190193 ] - [ 0.351606110931943, -0.405426842927570, -0.417831088461538 ] - # 52 (Cl) - [ -0.161883374635409, 0.303520320467730, 0.000000000000000 ] - [ 0.286412571621574, -0.701436650492795, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.822494728461539 ] dielectric_constant: - [ 4.205295839999999, 0.000003390000000, 0.000000000000000 ] - [ -0.000003390000000, 4.205295839999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.366266740000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 39, 40, 41, 42, 43, 44 ] - atom: 2 pair_distance: 8.91956076 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48, 49, 50 ] - atom: 3 pair_distance: 7.10176876 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 51, 52, 53, 54, 55, 56 ] - atom: 4 pair_distance: 4.81694040 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 57, 58, 59, 60, 61, 62 ] - atom: 5 pair_distance: 4.81694040 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 63, 64, 65, 66, 67, 68 ] - atom: 6 pair_distance: 7.10176876 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 7 pair_distance: 4.81694040 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 8 pair_distance: 7.10176876 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 9 pair_distance: 4.81694040 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 10 pair_distance: 7.10176876 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - 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