# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b8bbfd63-6c7e-4915-86c4-7ad3caf15ff9/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 RbAuI3 / C2/m (12) / materials id 568666](https://mdr.nims.go.jp/datasets/f3867247-63ed-4bfb-8220-49abc61d4f63) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 2 ]primitive_cell: lattice: - [ 6.724914530000000, -3.951255670000000, -0.011070265000000 ] # a - [ 6.724914530000000, 3.951255670000000, -0.011070265000000 ] # b - [ -4.060466740000000, 0.000000000000000, 7.321833260000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.272154930000000, 0.272154930000000, 0.780094050000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.727845070000000, 0.727845070000000, 0.219905950000000 ] mass: 85.467800 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: I # 5 coordinates: [ 0.721615380000000, 0.721615380000000, 0.658311380000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.732874790000000, 0.209443050000000, 0.200609930000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.267125210000000, 0.790556950000000, 0.799390070000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.790556950000000, 0.267125210000000, 0.799390070000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.209443050000000, 0.732874790000000, 0.200609930000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.278384620000000, 0.278384620000000, 0.341688620000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.074418324459863, -0.126542051883977, 0.041270146503691 ] # a* - [ 0.074418324459863, 0.126542051883977, 0.041270146503691 ] # b* - [ 0.000225033961679, 0.000000000000000, 0.136702613590625 ] # c*unit_cell: lattice: - [ 13.449829060000001, 0.000000000000000, -0.022140530000000 ] # a - [ 0.000000000000000, 7.902511340000000, 0.000000000000000 ] # b - [ -4.060466740000000, 0.000000000000000, 7.321833260000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.772154930000000, 0.500000000000000, 0.780094050000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.227845070000000, 0.500000000000000, 0.219905950000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.272154930000000, 0.000000000000000, 0.780094050000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.727845070000000, 0.000000000000000, 0.219905950000000 ] mass: 85.467800 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: I # 9 coordinates: [ 0.221615380000000, 0.500000000000000, 0.658311380000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.971158920000000, 0.238284130000000, 0.200609930000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.028841080000000, 0.761715870000000, 0.799390070000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.028841080000000, 0.238284130000000, 0.799390070000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.971158920000000, 0.761715870000000, 0.200609930000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.778384620000000, 0.500000000000000, 0.341688620000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.721615380000000, 0.000000000000000, 0.658311380000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 16 coordinates: [ 0.471158920000000, 0.738284130000000, 0.200609930000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 17 coordinates: [ 0.528841080000000, 0.261715870000000, 0.799390070000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 18 coordinates: [ 0.528841080000000, 0.738284130000000, 0.799390070000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 19 coordinates: [ 0.471158920000000, 0.261715870000000, 0.200609930000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 20 coordinates: [ 0.278384620000000, 0.000000000000000, 0.341688620000000 ] mass: 126.904470 reduced_to: 14supercell: lattice: - [ 13.449829060000001, 0.000000000000000, -0.022140530000000 ] # a - [ 0.000000000000000, 15.805022680000000, 0.000000000000000 ] # b - [ -8.120933480000000, 0.000000000000000, 14.643666520000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.772154930000000, 0.250000000000000, 0.390047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.772154930000000, 0.750000000000000, 0.390047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.772154930000000, 0.250000000000000, 0.890047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.772154930000000, 0.750000000000000, 0.890047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.227845070000000, 0.250000000000000, 0.109952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.227845070000000, 0.750000000000000, 0.109952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.227845070000000, 0.250000000000000, 0.609952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.227845070000000, 0.750000000000000, 0.609952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.272154930000000, 0.000000000000000, 0.390047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.272154930000000, 0.500000000000000, 0.390047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 11 coordinates: [ 0.272154930000000, 0.000000000000000, 0.890047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 12 coordinates: [ 0.272154930000000, 0.500000000000000, 0.890047025000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 13 coordinates: [ 0.727845070000000, 0.000000000000000, 0.109952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 14 coordinates: [ 0.727845070000000, 0.500000000000000, 0.109952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 15 coordinates: [ 0.727845070000000, 0.000000000000000, 0.609952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 16 coordinates: [ 0.727845070000000, 0.500000000000000, 0.609952975000000 ] mass: 85.467800 reduced_to: 5 - symbol: Au # 17 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 19 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 23 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: I # 33 coordinates: [ 0.221615380000000, 0.250000000000000, 0.329155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.221615380000000, 0.750000000000000, 0.329155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.221615380000000, 0.250000000000000, 0.829155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.221615380000000, 0.750000000000000, 0.829155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.971158920000000, 0.119142065000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.971158920000000, 0.619142065000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.971158920000000, 0.119142065000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.971158920000000, 0.619142065000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.028841080000000, 0.380857935000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.028841080000000, 0.880857935000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.028841080000000, 0.380857935000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.028841080000000, 0.880857935000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.028841080000000, 0.119142065000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.028841080000000, 0.619142065000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.028841080000000, 0.119142065000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.028841080000000, 0.619142065000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.971158920000000, 0.380857935000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.971158920000000, 0.880857935000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.971158920000000, 0.380857935000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.971158920000000, 0.880857935000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.778384620000000, 0.250000000000000, 0.170844310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.778384620000000, 0.750000000000000, 0.170844310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.778384620000000, 0.250000000000000, 0.670844310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.778384620000000, 0.750000000000000, 0.670844310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.721615380000000, 0.000000000000000, 0.329155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 58 coordinates: [ 0.721615380000000, 0.500000000000000, 0.329155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 59 coordinates: [ 0.721615380000000, 0.000000000000000, 0.829155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 60 coordinates: [ 0.721615380000000, 0.500000000000000, 0.829155690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 61 coordinates: [ 0.471158920000000, 0.369142065000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 62 coordinates: [ 0.471158920000000, 0.869142065000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 63 coordinates: [ 0.471158920000000, 0.369142065000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 64 coordinates: [ 0.471158920000000, 0.869142065000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 65 coordinates: [ 0.528841080000000, 0.130857935000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 66 coordinates: [ 0.528841080000000, 0.630857935000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 67 coordinates: [ 0.528841080000000, 0.130857935000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 68 coordinates: [ 0.528841080000000, 0.630857935000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 69 coordinates: [ 0.528841080000000, 0.369142065000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 70 coordinates: [ 0.528841080000000, 0.869142065000000, 0.399695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 71 coordinates: [ 0.528841080000000, 0.369142065000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 72 coordinates: [ 0.528841080000000, 0.869142065000000, 0.899695035000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 73 coordinates: [ 0.471158920000000, 0.130857935000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 74 coordinates: [ 0.471158920000000, 0.630857935000000, 0.100304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 75 coordinates: [ 0.471158920000000, 0.130857935000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 76 coordinates: [ 0.471158920000000, 0.630857935000000, 0.600304965000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 77 coordinates: [ 0.278384620000000, 0.000000000000000, 0.170844310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 78 coordinates: [ 0.278384620000000, 0.500000000000000, 0.170844310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 79 coordinates: [ 0.278384620000000, 0.000000000000000, 0.670844310000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 80 coordinates: [ 0.278384620000000, 0.500000000000000, 0.670844310000000 ] mass: 126.904470 reduced_to: 53born_effective_charge:- # 1 (Rb) - [ 1.420348840000000, 0.000000000000000, 0.036622190000000 ] - [ 0.000000000000000, 1.337638210000000, 0.000000000000000 ] - [ -0.048509910000000, -0.000000000000000, 1.133420110000000 ]- # 2 (Rb) - [ 1.420348840000000, 0.000000000000000, 0.036622190000000 ] - [ 0.000000000000000, 1.337638210000000, 0.000000000000000 ] - [ -0.048509910000000, -0.000000000000000, 1.133420110000000 ]- # 3 (Au) - [ 1.234313470000000, -0.000000000000000, 0.084998150000000 ] - [ -0.000000000000000, 1.494088050000000, 0.000000000000000 ] - [ -1.420081030000000, -0.000000000000000, 0.249200410000000 ]- # 4 (Au) - [ 1.417201440000000, 0.000000000000000, 1.617046600000000 ] - [ 0.000000000000000, -1.018531990000000, 0.000000000000000 ] - [ 0.372434290000000, -0.000000000000000, -1.907989670000000 ]- # 5 (I) - [ -1.442379210000000, 0.000000000000000, 0.444721990000000 ] - [ -0.000000000000000, -1.278457280000000, 0.000000000000000 ] - [ -0.016864770000000, -0.000000000000000, -1.336037660000000 ]- # 6 (I) - [ -0.651863540000000, 0.144833400000000, -0.666183280000000 ] - [ 0.611567480000000, -0.148479480000000, 0.424242770000000 ] - [ 0.294599030000000, -0.301411950000000, 0.516006090000000 ]- # 7 (I) - [ -0.651863540000000, 0.144833400000000, -0.666183280000000 ] - [ 0.611567480000000, -0.148479480000000, 0.424242770000000 ] - [ 0.294599030000000, -0.301411950000000, 0.516006090000000 ]- # 8 (I) - [ -0.651863540000000, -0.144833400000000, -0.666183280000000 ] - [ -0.611567480000000, -0.148479480000000, -0.424242770000000 ] - [ 0.294599030000000, 0.301411950000000, 0.516006090000000 ]- # 9 (I) - [ -0.651863540000000, -0.144833400000000, -0.666183280000000 ] - [ -0.611567480000000, -0.148479480000000, -0.424242770000000 ] - [ 0.294599030000000, 0.301411950000000, 0.516006090000000 ]- # 10 (I) - [ -1.442379210000000, 0.000000000000000, 0.444721990000000 ] - [ -0.000000000000000, -1.278457280000000, 0.000000000000000 ] - [ -0.016864770000000, -0.000000000000000, -1.336037660000000 ]dielectric_constant: - [ 7.910558470000000, 0.000000000000000, -4.899169330000000 ] - [ 0.000000000000000, 11.506434600000000, 0.000000000000000 ] - [ -4.899152460000000, 0.000000000000000, 13.852663520000000 ]displacements:- atom: 1 displacement: [ 0.0099999864508635, 0.0000000000000000, -0.0000164615475057 ] forces: - [ -0.0071294600000000, 0.0000000000000000, 0.0006738700000000 ] - [ 0.0004207700000000, 0.0000000000000000, -0.0004062600000000 ] - [ 0.0005586400000000, 0.0000000000000000, -0.0004946000000000 ] - [ 0.0004811500000000, 0.0000000000000000, -0.0003115300000000 ] - [ -0.0003208900000000, 0.0000000000000000, 0.0004548500000000 ] - [ -0.0004831600000000, 0.0000000000000000, 0.0003422900000000 ] - [ -0.0001137800000000, 0.0000000000000000, 0.0007301800000000 ] - [ -0.0004160300000000, 0.0000000000000000, 0.0003484000000000 ] - [ 0.0010406400000000, 0.0000269400000000, -0.0002308900000000 ] - [ 0.0010406400000000, -0.0000269400000000, -0.0002308900000000 ] - [ 0.0006281200000000, 0.0000300200000000, -0.0001964500000000 ] - [ 0.0006281200000000, -0.0000300200000000, -0.0001964500000000 ] - 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