# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15547cb6-d5dc-4c89-b296-1e2ac96c20db/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 LiAsH6(OF2)3 / P6_3mc (186) / materials id 556562](https://mdr.nims.go.jp/datasets/a3e20594-00a6-493b-aeae-fb59c2ef8ea4) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.328602620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.164301300000000, 7.212781440000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.696674760000000, 0.941835590000000, 0.923411690000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.754839170000000, 0.696674760000000, 0.423411690000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.245160830000000, 0.303325240000000, 0.923411690000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.245160830000000, 0.941835590000000, 0.923411690000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.696674760000000, 0.754839170000000, 0.923411690000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.058164410000000, 0.754839170000000, 0.923411690000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.941835590000000, 0.245160830000000, 0.423411690000000 ] mass: 1.007940 - symbol: O # 17 coordinates: [ 0.778610040000000, 0.889305010000000, 0.935412490000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.110694990000000, 0.889305010000000, 0.935412490000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.221389960000000, 0.110694990000000, 0.435412490000000 ] mass: 15.999400 - 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symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.684424390000000 ] mass: 6.941000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.591804570000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091804570000000 ] mass: 74.921600 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.941835590000000, 0.696674760000000, 0.423411690000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.303325240000000, 0.058164410000000, 0.423411690000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.303325240000000, 0.245160830000000, 0.423411690000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.058164410000000, 0.303325240000000, 0.923411690000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.754839170000000, 0.058164410000000, 0.423411690000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.696674760000000, 0.941835590000000, 0.923411690000000 ] mass: 1.007940 reduced_to: 10 - 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symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.592212195000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.342212195000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.842212195000000 ] mass: 6.941000 reduced_to: 3 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295902285000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.795902285000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.045902285000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.545902285000000 ] mass: 74.921600 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.941835590000000, 0.696674760000000, 0.211705845000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.941835590000000, 0.696674760000000, 0.711705845000000 ] mass: 1.007940 reduced_to: 9 - 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