# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b477c3c3-5582-4c61-ba9a-8bee0e1fd2ca/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 Ag2S / Cmc2_1 (36) / materials id 32669](https://mdr.nims.go.jp/datasets/2866087d-2adb-4837-92ea-dcd569c5c0fe) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.354150710000000, -3.424907595000000, 0.000000000000000 ] # a - [ 2.354150710000000, 3.424907595000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.949506940000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.499995400000000, 0.500004600000000, 0.687576210000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.500004600000000, 0.499995400000000, 0.187576210000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.126995410000000, 0.873004590000000, 0.937582140000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.873004590000000, 0.126995410000000, 0.437582140000000 ] mass: 107.868200 - symbol: S # 5 coordinates: [ 0.257616710000000, 0.742383290000000, 0.437589630000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.742383290000000, 0.257616710000000, 0.937589630000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.212390820127230, -0.145989340188315, 0.000000000000000 ] # a* - [ 0.212390820127230, 0.145989340188315, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.143895100563782 ] # c*unit_cell: lattice: - [ 4.708301420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.849815190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.949506940000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500004600000000, 0.687576210000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.499995400000000, 0.187576210000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.873004590000000, 0.937582140000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.126995410000000, 0.437582140000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.500000000000000, 0.000004590000000, 0.687576220000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.999995410000000, 0.187576220000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.373004580000000, 0.937582150000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.626995420000000, 0.437582150000000 ] mass: 107.868200 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.742383290000000, 0.437589630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.257616710000000, 0.937589630000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.242383290000000, 0.437589630000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.757616710000000, 0.937589630000000 ] mass: 32.065000 reduced_to: 10supercell: lattice: - [ 14.124904259999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.699630380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.899013880000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.250002300000000, 0.343788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.333333333333333, 0.250002300000000, 0.343788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.666666666666667, 0.250002300000000, 0.343788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.750002300000000, 0.343788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.333333333333333, 0.750002300000000, 0.343788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.666666666666667, 0.750002300000000, 0.343788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.250002300000000, 0.843788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.333333333333333, 0.250002300000000, 0.843788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.666666666666667, 0.250002300000000, 0.843788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.750002300000000, 0.843788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.333333333333333, 0.750002300000000, 0.843788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.666666666666667, 0.750002300000000, 0.843788105000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.249997700000000, 0.093788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.333333333333333, 0.249997700000000, 0.093788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.666666666666667, 0.249997700000000, 0.093788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.749997700000000, 0.093788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.333333333333333, 0.749997700000000, 0.093788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.666666666666667, 0.749997700000000, 0.093788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.000000000000000, 0.249997700000000, 0.593788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 20 coordinates: [ 0.333333333333333, 0.249997700000000, 0.593788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 21 coordinates: [ 0.666666666666667, 0.249997700000000, 0.593788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 22 coordinates: [ 0.000000000000000, 0.749997700000000, 0.593788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 23 coordinates: [ 0.333333333333333, 0.749997700000000, 0.593788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 24 coordinates: [ 0.666666666666667, 0.749997700000000, 0.593788105000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 25 coordinates: [ 0.000000000000000, 0.436502295000000, 0.468791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.333333333333333, 0.436502295000000, 0.468791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.666666666666667, 0.436502295000000, 0.468791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.000000000000000, 0.936502295000000, 0.468791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.333333333333333, 0.936502295000000, 0.468791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.666666666666667, 0.936502295000000, 0.468791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.436502295000000, 0.968791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 32 coordinates: [ 0.333333333333333, 0.436502295000000, 0.968791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 33 coordinates: [ 0.666666666666667, 0.436502295000000, 0.968791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.936502295000000, 0.968791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 35 coordinates: [ 0.333333333333333, 0.936502295000000, 0.968791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 36 coordinates: [ 0.666666666666667, 0.936502295000000, 0.968791070000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 37 coordinates: [ 0.000000000000000, 0.063497705000000, 0.218791070000000 ] mass: 107.868200 reduced_to: 37 - 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symbol: Ag # 47 coordinates: [ 0.333333333333333, 0.563497705000000, 0.718791070000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 48 coordinates: [ 0.666666666666667, 0.563497705000000, 0.718791070000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 49 coordinates: [ 0.166666666666667, 0.000002295000000, 0.343788110000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 50 coordinates: [ 0.500000000000000, 0.000002295000000, 0.343788110000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 51 coordinates: [ 0.833333333333333, 0.000002295000000, 0.343788110000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 52 coordinates: [ 0.166666666666667, 0.500002295000000, 0.343788110000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 53 coordinates: [ 0.500000000000000, 0.500002295000000, 0.343788110000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 54 coordinates: [ 0.833333333333333, 0.500002295000000, 0.343788110000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 55 coordinates: [ 0.166666666666667, 0.000002295000000, 0.843788110000000 ] mass: 107.868200 reduced_to: 1 - 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