# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcaf305d-7f17-4d62-8987-690203d4195f/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 Rb3Mo2Br9 / P6_3/mmc (194) / materials id 29459](https://mdr.nims.go.jp/datasets/5bb5078f-34c9-4907-81ba-ac1f498873ff) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.634765380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.817382690000000, 6.611900780000000, 0.000000000000000 ] # b - 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symbol: Mo # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.681668370000000 ] mass: 95.960000 reduced_to: 101 - symbol: Mo # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.681668370000000 ] mass: 95.960000 reduced_to: 101 - symbol: Mo # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.818331630000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.818331630000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.818331630000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.818331630000000 ] mass: 95.960000 reduced_to: 105 - symbol: Mo # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.318331630000000 ] mass: 95.960000 reduced_to: 109 - symbol: Mo # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.318331630000000 ] mass: 95.960000 reduced_to: 109 - symbol: Mo # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.318331630000000 ] mass: 95.960000 reduced_to: 109 - symbol: Mo # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.318331630000000 ] mass: 95.960000 reduced_to: 109born_effective_charge:- # 1 (Br) - [ -1.047109800000000, 0.298564710000000, 0.486862070000000 ] - [ 0.298564710000000, -0.702356970000000, -0.281089950000000 ] - [ 0.593742440000000, -0.342797360000000, -1.175482190000000 ]- # 2 (Br) - [ -1.047109801033534, -0.298564710214831, -0.486862072779338 ] - [ -0.298564708591747, -0.702356968966466, -0.281089945186046 ] - [ -0.593742441706770, -0.342797357043787, -1.175482190000000 ]- # 3 (Br) - [ -0.529980553966466, -0.000000001002482, 0.000000002779338 ] - [ -0.000000000190940, -1.219486216033534, 0.562179895186045 ] - [ 0.000000001706770, 0.685594717043787, -1.175482190000000 ]- # 4 (Br) - [ -0.529980553966466, -0.000000001002482, -0.000000002779338 ] - [ -0.000000000190940, -1.219486216033534, -0.562179895186045 ] - [ -0.000000001706770, -0.685594717043787, -1.175482190000000 ]- # 5 (Br) - [ -1.047109801033534, -0.298564710214831, -0.486862072779338 ] - [ -0.298564708591747, -0.702356968966466, -0.281089945186046 ] - [ -0.593742441706770, -0.342797357043787, -1.175482190000000 ]- # 6 (Br) - [ -1.047109800000000, 0.298564710000000, -0.486862070000000 ] - [ 0.298564710000000, -0.702356970000000, 0.281089950000000 ] - [ -0.593742440000000, 0.342797360000000, -1.175482190000000 ]- # 7 (Br) - [ -1.047109801033534, -0.298564710214831, 0.486862072779338 ] - [ -0.298564708591747, -0.702356968966466, 0.281089945186046 ] - [ 0.593742441706770, 0.342797357043787, -1.175482190000000 ]- # 8 (Br) - [ -1.047109800000000, 0.298564710000000, -0.486862070000000 ] - [ 0.298564710000000, -0.702356970000000, 0.281089950000000 ] - [ -0.593742440000000, 0.342797360000000, -1.175482190000000 ]- # 9 (Br) - [ -0.529980553966466, -0.000000001002482, -0.000000002779338 ] - [ -0.000000000190940, -1.219486216033534, -0.562179895186045 ] - [ -0.000000001706770, -0.685594717043787, -1.175482190000000 ]- # 10 (Br) - [ -0.529980553966466, -0.000000001002482, 0.000000002779338 ] - [ -0.000000000190940, -1.219486216033534, 0.562179895186045 ] - [ 0.000000001706770, 0.685594717043787, -1.175482190000000 ]- # 11 (Br) - [ -1.120068050000000, -0.510157610000000, 0.000000000000000 ] - [ -0.510157610000000, -0.530988780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.751147340000000 ]- # 12 (Br) - [ -1.120068047693954, 0.510157612718078, 0.000000000000000 ] - [ 0.510157609944715, -0.530988782306046, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.751147340000000 ]- # 13 (Br) - [ -0.236449147306046, -0.000000000638055, 0.000000000000000 ] - [ -0.000000002024737, -1.414607682693954, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.751147340000000 ]- # 14 (Br) - [ -0.236449147306046, -0.000000000638055, 0.000000000000000 ] - [ -0.000000002024737, -1.414607682693954, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.751147340000000 ]- # 15 (Br) - [ -1.120068047693954, 0.510157612718078, 0.000000000000000 ] - [ 0.510157609944715, -0.530988782306046, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.751147340000000 ]- # 16 (Br) - [ -1.120068050000000, -0.510157610000000, 0.000000000000000 ] - [ -0.510157610000000, -0.530988780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.751147340000000 ]- # 17 (Br) - [ -1.047109801033534, -0.298564710214831, 0.486862072779338 ] - [ -0.298564708591747, -0.702356968966466, 0.281089945186046 ] - [ 0.593742441706770, 0.342797357043787, -1.175482190000000 ]- # 18 (Br) - [ -1.047109800000000, 0.298564710000000, 0.486862070000000 ] - [ 0.298564710000000, -0.702356970000000, -0.281089950000000 ] - [ 0.593742440000000, -0.342797360000000, -1.175482190000000 ]- # 19 (Rb) - [ 1.445731080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.445731080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.685995200000000 ]- # 20 (Rb) - [ 1.445731080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.445731080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.685995200000000 ]- # 21 (Rb) - [ 1.267263450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267263450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.729495560000000 ]- # 22 (Rb) - [ 1.267263450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267263450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.729495560000000 ]- # 23 (Rb) - [ 1.267263450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267263450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.729495560000000 ]- # 24 (Rb) - [ 1.267263450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267263450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.729495560000000 ]- # 25 (Mo) - [ 1.872363790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.872363790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.580674420000000 ]- # 26 (Mo) - [ 1.872363790000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.872363790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.580674420000000 ]- # 27 (Mo) - [ 1.872363790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.872363790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.580674420000000 ]- # 28 (Mo) - [ 1.872363790000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.872363790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.580674420000000 ]dielectric_constant: - [ 3.825832510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.825832510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.682057560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0482537500000000, 0.0175098300000000, 0.0206619500000000 ] - 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