# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3914952e-260a-4604-bab4-b97eaa02a70b/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 Ag(BCl)6 / Pa-3 (205) / materials id 567334](https://mdr.nims.go.jp/datasets/b7f1372c-c1f5-4776-98ff-b34235c444b7) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.289880119999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.289880119999999, 0.000000000000000 ] # b - 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symbol: Cl # 60 coordinates: [ 0.054679710000000, 0.226326150000000, 0.554926460000000 ] mass: 35.453000 - symbol: Cl # 61 coordinates: [ 0.945073540000000, 0.554679710000000, 0.226326150000000 ] mass: 35.453000 - symbol: Cl # 62 coordinates: [ 0.554926460000000, 0.445320290000000, 0.726326150000000 ] mass: 35.453000 - symbol: Cl # 63 coordinates: [ 0.554679710000000, 0.226326150000000, 0.945073540000000 ] mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.054679710000000, 0.273673850000000, 0.054926460000000 ] mass: 35.453000 - symbol: Cl # 65 coordinates: [ 0.445320290000000, 0.726326150000000, 0.554926460000000 ] mass: 35.453000 - symbol: Cl # 66 coordinates: [ 0.945320290000000, 0.773673850000000, 0.445073540000000 ] mass: 35.453000 - symbol: Cl # 67 coordinates: [ 0.197889640000000, 0.647915570000000, 0.364657360000000 ] mass: 35.453000 - symbol: Cl # 68 coordinates: [ 0.852084430000000, 0.864657360000000, 0.197889640000000 ] mass: 35.453000 - symbol: Cl # 69 coordinates: [ 0.445073540000000, 0.554679710000000, 0.273673850000000 ] mass: 35.453000 - symbol: Cl # 70 coordinates: [ 0.054926460000000, 0.445320290000000, 0.773673850000000 ] mass: 35.453000 - symbol: Cl # 71 coordinates: [ 0.445073540000000, 0.945320290000000, 0.773673850000000 ] mass: 35.453000 - symbol: Cl # 72 coordinates: [ 0.945073540000000, 0.945320290000000, 0.726326150000000 ] mass: 35.453000 - symbol: Cl # 73 coordinates: [ 0.364657360000000, 0.302110360000000, 0.147915570000000 ] mass: 35.453000 - symbol: Cl # 74 coordinates: [ 0.135342640000000, 0.697889640000000, 0.647915570000000 ] mass: 35.453000 - symbol: Cl # 75 coordinates: [ 0.135342640000000, 0.802110360000000, 0.147915570000000 ] mass: 35.453000 - symbol: Cl # 76 coordinates: [ 0.635342640000000, 0.697889640000000, 0.852084430000000 ] mass: 35.453000 - symbol: Cl # 77 coordinates: [ 0.352084430000000, 0.635342640000000, 0.802110360000000 ] mass: 35.453000 - symbol: Cl # 78 coordinates: [ 0.302110360000000, 0.147915570000000, 0.364657360000000 ] mass: 35.453000 - symbol: Cl # 79 coordinates: [ 0.226326150000000, 0.945073540000000, 0.554679710000000 ] mass: 35.453000 - 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symbol: Ag # 1 coordinates: [ 0.634445700000000, 0.634445700000000, 0.634445700000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.634445700000000, 0.865554300000000, 0.134445700000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.134445700000000, 0.865554300000000, 0.365554300000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.865554300000000, 0.365554300000000, 0.134445700000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.365554300000000, 0.365554300000000, 0.365554300000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.134445700000000, 0.634445700000000, 0.865554300000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.865554300000000, 0.134445700000000, 0.634445700000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.365554300000000, 0.134445700000000, 0.865554300000000 ] mass: 107.868200 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.905077740000000, 0.072031660000000, 0.067796600000000 ] mass: 10.811000 reduced_to: 9 - 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symbol: B # 19 coordinates: [ 0.927968340000000, 0.567796600000000, 0.594922260000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.427968340000000, 0.932203400000000, 0.405077740000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.469626140000000, 0.632361940000000, 0.028578960000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.469626140000000, 0.867638060000000, 0.528578960000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.932203400000000, 0.405077740000000, 0.427968340000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.094922260000000, 0.927968340000000, 0.932203400000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.067796600000000, 0.594922260000000, 0.572031660000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.072031660000000, 0.432203400000000, 0.405077740000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.094922260000000, 0.572031660000000, 0.432203400000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.632361940000000, 0.028578960000000, 0.469626140000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.530373860000000, 0.367638060000000, 0.971421040000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.067796600000000, 0.905077740000000, 0.072031660000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.528578960000000, 0.030373860000000, 0.367638060000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.905077740000000, 0.427968340000000, 0.567796600000000 ] mass: 10.811000 reduced_to: 32 - symbol: B # 33 coordinates: [ 0.030373860000000, 0.367638060000000, 0.528578960000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.927968340000000, 0.932203400000000, 0.094922260000000 ] mass: 10.811000 reduced_to: 34 - symbol: B # 35 coordinates: [ 0.632361940000000, 0.471421040000000, 0.969626140000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 36 coordinates: [ 0.971421040000000, 0.530373860000000, 0.367638060000000 ] mass: 10.811000 reduced_to: 36 - symbol: B # 37 coordinates: [ 0.867638060000000, 0.528578960000000, 0.469626140000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.405077740000000, 0.427968340000000, 0.932203400000000 ] mass: 10.811000 reduced_to: 38 - symbol: B # 39 coordinates: [ 0.028578960000000, 0.469626140000000, 0.632361940000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.594922260000000, 0.572031660000000, 0.067796600000000 ] mass: 10.811000 reduced_to: 40 - symbol: B # 41 coordinates: [ 0.567796600000000, 0.594922260000000, 0.927968340000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.432203400000000, 0.405077740000000, 0.072031660000000 ] mass: 10.811000 reduced_to: 42 - symbol: B # 43 coordinates: [ 0.567796600000000, 0.905077740000000, 0.427968340000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.971421040000000, 0.969626140000000, 0.867638060000000 ] mass: 10.811000 reduced_to: 44 - symbol: B # 45 coordinates: [ 0.367638060000000, 0.528578960000000, 0.030373860000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.969626140000000, 0.632361940000000, 0.471421040000000 ] mass: 10.811000 reduced_to: 46 - symbol: B # 47 coordinates: [ 0.528578960000000, 0.469626140000000, 0.867638060000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.432203400000000, 0.094922260000000, 0.572031660000000 ] mass: 10.811000 reduced_to: 48 - symbol: B # 49 coordinates: [ 0.969626140000000, 0.867638060000000, 0.971421040000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.132361940000000, 0.028578960000000, 0.030373860000000 ] mass: 10.811000 reduced_to: 50 - symbol: B # 51 coordinates: [ 0.867638060000000, 0.971421040000000, 0.969626140000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 52 coordinates: [ 0.572031660000000, 0.432203400000000, 0.094922260000000 ] mass: 10.811000 reduced_to: 52 - symbol: B # 53 coordinates: [ 0.932203400000000, 0.094922260000000, 0.927968340000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.367638060000000, 0.971421040000000, 0.530373860000000 ] mass: 10.811000 reduced_to: 54 - symbol: B # 55 coordinates: [ 0.530373860000000, 0.132361940000000, 0.471421040000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 56 coordinates: [ 0.471421040000000, 0.969626140000000, 0.632361940000000 ] mass: 10.811000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.802110360000000, 0.147915570000000, 0.135342640000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.726326150000000, 0.554926460000000, 0.445320290000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.647915570000000, 0.364657360000000, 0.197889640000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.054679710000000, 0.226326150000000, 0.554926460000000 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.945073540000000, 0.554679710000000, 0.226326150000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.554926460000000, 0.445320290000000, 0.726326150000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.554679710000000, 0.226326150000000, 0.945073540000000 ] mass: 35.453000 reduced_to: 63 - 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