# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fdfed795-e86a-4d17-b674-fd1d6e77fa0a/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 RbAu3Se2 / P-3m1 (164) / materials id 9385](https://mdr.nims.go.jp/datasets/61c2d292-7904-4663-a2e2-f3d4cec4bb20) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.033708050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.016854030000000, 5.225344460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.281172470000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.327749410000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672250590000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.165735562893203, 0.095687471831987, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.191374943346797, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.189351892156629 ] # c*unit_cell: lattice: - [ 6.033708050000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.016854030000000, 5.225344460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.281172470000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.327749410000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672250590000000 ] mass: 78.960000 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 4 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6supercell: lattice: - [ 12.067416100000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.033708060000000, 10.450688919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.843517409999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.109249803333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.109249803333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.109249803333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.109249803333333 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.442583136666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.442583136666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.442583136666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.442583136666667 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.775916470000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.775916470000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.775916470000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.775916470000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.224083530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.224083530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.224083530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.224083530000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.557416863333333 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.557416863333333 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.557416863333333 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.557416863333333 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.890750196666667 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.890750196666667 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.890750196666667 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.890750196666667 ] mass: 78.960000 reduced_to: 13 - symbol: Rb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 85.467800 reduced_to: 25 - symbol: Au # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 37 - symbol: Au # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 61born_effective_charge:- # 1 (Se) - [ -1.216364380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.216364380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.093504380000000 ]- # 2 (Se) - [ -1.216364380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.216364380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.093504380000000 ]- # 3 (Rb) - [ 1.516190290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.516190290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.356455060000000 ]- # 4 (Au) - [ -0.407834700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.018860360000000, -1.149449880000000 ] - [ -0.000000000000000, -0.345796840000000, 0.276851230000000 ]- # 5 (Au) - [ 0.662186595000000, 0.617777082827601, 0.995452798301314 ] - 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