# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5015eee6-8a77-4ffe-bc05-252a660dd2d8/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 [Ab-initio phonon calculation for Tl4SiSe4 / C2/c (15) / materials id 28334](https://mdr.nims.go.jp/datasets/b13ec0cb-b9af-4921-b4a0-3d846a60e4aa) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.747545820000000, -3.604296060000000, -0.016232550000000 ] # a - [ 5.747545820000000, 3.604296060000000, -0.016232550000000 ] # b - [ -4.114748000000000, 0.000000000000000, 24.207517960000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.313726530000000, 0.559220990000000, 0.376100580000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.559220990000000, 0.313726530000000, 0.876100580000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.686273470000000, 0.440779010000000, 0.623899420000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.440779010000000, 0.686273470000000, 0.123899420000000 ] mass: 28.085500 - symbol: Se # 5 coordinates: [ 0.305560000000000, 0.389235820000000, 0.288735350000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.906522260000000, 0.292429860000000, 0.881211740000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.292429860000000, 0.906522260000000, 0.381211740000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.093477740000000, 0.707570140000000, 0.118788260000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.364605000000000, 0.664467920000000, 0.576756250000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.707570140000000, 0.093477740000000, 0.618788260000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.635395000000000, 0.335532080000000, 0.423243750000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.664467920000000, 0.364605000000000, 0.076756250000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.579891140000000, 0.022696380000000, 0.917159300000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.977303620000000, 0.420108860000000, 0.582840700000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.420108860000000, 0.977303620000000, 0.082840700000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.022696380000000, 0.579891140000000, 0.417159300000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.610764180000000, 0.694440000000000, 0.211264650000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.694440000000000, 0.610764180000000, 0.711264650000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.389235820000000, 0.305560000000000, 0.788735350000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.335532080000000, 0.635395000000000, 0.923243750000000 ] mass: 78.960000 - symbol: Tl # 21 coordinates: [ 0.167627390000000, 0.832372610000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.832372610000000, 0.167627390000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 25 coordinates: [ 0.678892410000000, 0.938697450000000, 0.335451810000000 ] mass: 204.383300 - symbol: Tl # 26 coordinates: [ 0.061302550000000, 0.321107590000000, 0.164548190000000 ] mass: 204.383300 - symbol: Tl # 27 coordinates: [ 0.321107590000000, 0.061302550000000, 0.664548190000000 ] mass: 204.383300 - symbol: Tl # 28 coordinates: [ 0.938697450000000, 0.678892410000000, 0.835451810000000 ] mass: 204.383300 - symbol: Tl # 29 coordinates: [ 0.671015210000000, 0.114540350000000, 0.181112220000000 ] mass: 204.383300 - symbol: Tl # 30 coordinates: [ 0.885459650000000, 0.328984790000000, 0.318887780000000 ] mass: 204.383300 - symbol: Tl # 31 coordinates: [ 0.328984790000000, 0.885459650000000, 0.818887780000000 ] mass: 204.383300 - symbol: Tl # 32 coordinates: [ 0.114540350000000, 0.671015210000000, 0.681112220000000 ] mass: 204.383300 - symbol: Tl # 33 coordinates: [ 0.649714200000000, 0.733106480000000, 0.501191400000000 ] mass: 204.383300 - symbol: Tl # 34 coordinates: [ 0.266893520000000, 0.350285800000000, 0.998808600000000 ] mass: 204.383300 - symbol: Tl # 35 coordinates: [ 0.350285800000000, 0.266893520000000, 0.498808600000000 ] mass: 204.383300 - symbol: Tl # 36 coordinates: [ 0.733106480000000, 0.649714200000000, 0.001191400000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.087035434240581, -0.138723343387058, 0.014794118073663 ] # a* - [ 0.087035434240581, 0.138723343387058, 0.014794118073663 ] # b* - [ 0.000116724650616, 0.000000000000000, 0.041329321501521 ] # c*unit_cell: lattice: - [ 11.495091640000000, 0.000000000000000, -0.032465100000000 ] # a - [ 0.000000000000000, 7.208592120000000, 0.000000000000000 ] # b - [ -4.114748000000000, 0.000000000000000, 24.207517960000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.436473760000000, 0.122747230000000, 0.376100580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.436473760000000, 0.877252770000000, 0.876100580000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.063526240000000, 0.377252770000000, 0.623899420000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.063526240000000, 0.622747230000000, 0.123899420000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.936473760000000, 0.622747230000000, 0.376100580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.936473760000000, 0.377252770000000, 0.876100580000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 7 coordinates: [ 0.563526240000000, 0.877252770000000, 0.623899420000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 8 coordinates: [ 0.563526240000000, 0.122747230000000, 0.123899420000000 ] mass: 28.085500 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.847397910000000, 0.541837910000000, 0.288735350000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.099476060000000, 0.192953800000000, 0.881211740000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.599476060000000, 0.307046200000000, 0.381211740000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.400523940000000, 0.307046200000000, 0.118788260000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.514536460000000, 0.149931460000000, 0.576756250000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.900523940000000, 0.192953800000000, 0.618788260000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.985463540000000, 0.350068540000000, 0.423243750000000 ] mass: 78.960000 reduced_to: 15 - 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symbol: Se # 25 coordinates: [ 0.347397910000000, 0.041837910000000, 0.288735350000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 26 coordinates: [ 0.599476060000000, 0.692953800000000, 0.881211740000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 27 coordinates: [ 0.099476060000000, 0.807046200000000, 0.381211740000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 28 coordinates: [ 0.900523940000000, 0.807046200000000, 0.118788260000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 29 coordinates: [ 0.014536460000000, 0.649931460000000, 0.576756250000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 30 coordinates: [ 0.400523940000000, 0.692953800000000, 0.618788260000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 31 coordinates: [ 0.485463540000000, 0.850068540000000, 0.423243750000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 32 coordinates: [ 0.514536460000000, 0.850068540000000, 0.076756250000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 33 coordinates: [ 0.801293760000000, 0.221402620000000, 0.917159300000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 34 coordinates: [ 0.698706240000000, 0.721402620000000, 0.582840700000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 35 coordinates: [ 0.698706240000000, 0.278597380000000, 0.082840700000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 36 coordinates: [ 0.801293760000000, 0.778597380000000, 0.417159300000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 37 coordinates: [ 0.652602090000000, 0.041837910000000, 0.211264650000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 38 coordinates: [ 0.152602090000000, 0.458162090000000, 0.711264650000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 39 coordinates: [ 0.847397910000000, 0.458162090000000, 0.788735350000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 40 coordinates: [ 0.985463540000000, 0.649931460000000, 0.923243750000000 ] mass: 78.960000 reduced_to: 24 - symbol: Tl # 41 coordinates: [ 0.500000000000000, 0.332372610000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 41 - symbol: Tl # 42 coordinates: [ 0.000000000000000, 0.167627390000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 42 - 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symbol: Tl # 61 coordinates: [ 0.808794930000000, 0.129902520000000, 0.335451810000000 ] mass: 204.383300 reduced_to: 45 - symbol: Tl # 62 coordinates: [ 0.691205070000000, 0.629902520000000, 0.164548190000000 ] mass: 204.383300 reduced_to: 46 - symbol: Tl # 63 coordinates: [ 0.691205070000000, 0.370097480000000, 0.664548190000000 ] mass: 204.383300 reduced_to: 47 - symbol: Tl # 64 coordinates: [ 0.808794930000000, 0.870097480000000, 0.835451810000000 ] mass: 204.383300 reduced_to: 48 - symbol: Tl # 65 coordinates: [ 0.392777780000000, 0.721762570000000, 0.181112220000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 66 coordinates: [ 0.607222220000000, 0.721762570000000, 0.318887780000000 ] mass: 204.383300 reduced_to: 50 - symbol: Tl # 67 coordinates: [ 0.107222220000000, 0.778237430000000, 0.818887780000000 ] mass: 204.383300 reduced_to: 51 - symbol: Tl # 68 coordinates: [ 0.892777780000000, 0.778237430000000, 0.681112220000000 ] mass: 204.383300 reduced_to: 52 - symbol: Tl # 69 coordinates: [ 0.691410340000000, 0.041696140000000, 0.501191400000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 70 coordinates: [ 0.308589660000000, 0.041696140000000, 0.998808600000000 ] mass: 204.383300 reduced_to: 54 - symbol: Tl # 71 coordinates: [ 0.808589660000000, 0.458303860000000, 0.498808600000000 ] mass: 204.383300 reduced_to: 55 - symbol: Tl # 72 coordinates: [ 0.191410340000000, 0.458303860000000, 0.001191400000000 ] mass: 204.383300 reduced_to: 56supercell: lattice: - [ 11.495091640000000, 0.000000000000000, -0.032465100000000 ] # a - [ 0.000000000000000, 14.417184239999999, 0.000000000000000 ] # b - [ -4.114748000000000, 0.000000000000000, 24.207517960000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.436473760000000, 0.061373615000000, 0.376100580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.436473760000000, 0.561373615000000, 0.376100580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.436473760000000, 0.438626385000000, 0.876100580000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.436473760000000, 0.938626385000000, 0.876100580000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.063526240000000, 0.188626385000000, 0.623899420000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.063526240000000, 0.688626385000000, 0.623899420000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.063526240000000, 0.311373615000000, 0.123899420000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.063526240000000, 0.811373615000000, 0.123899420000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.936473760000000, 0.311373615000000, 0.376100580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.936473760000000, 0.811373615000000, 0.376100580000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.936473760000000, 0.188626385000000, 0.876100580000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.936473760000000, 0.688626385000000, 0.876100580000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 13 coordinates: [ 0.563526240000000, 0.438626385000000, 0.623899420000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.563526240000000, 0.938626385000000, 0.623899420000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.563526240000000, 0.061373615000000, 0.123899420000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.563526240000000, 0.561373615000000, 0.123899420000000 ] mass: 28.085500 reduced_to: 7 - symbol: Se # 17 coordinates: [ 0.847397910000000, 0.270918955000000, 0.288735350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.847397910000000, 0.770918955000000, 0.288735350000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.099476060000000, 0.096476900000000, 0.881211740000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.099476060000000, 0.596476900000000, 0.881211740000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.599476060000000, 0.153523100000000, 0.381211740000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.599476060000000, 0.653523100000000, 0.381211740000000 ] mass: 78.960000 reduced_to: 21 - 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