# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b855c3a1-7ff7-44c0-a827-38246ef349d3/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 Rb2SiS3 / C2/m (12) / materials id 12016](https://mdr.nims.go.jp/datasets/34ee1c13-0f6b-4023-aa81-83467eabc51f) ## 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: - [ 6.653166200000000, -3.411458805000000, 0.026794030000000 ] # a - [ 6.653166200000000, 3.411458805000000, 0.026794030000000 ] # b - [ -5.602482410000000, 0.000000000000000, 7.774366330000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.115532470000000, 0.115532470000000, 0.177814450000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.884467530000000, 0.884467530000000, 0.822185550000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.238062900000000, 0.761937100000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.761937100000000, 0.238062900000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.887493950000000, 0.887493950000000, 0.607783230000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.112506050000000, 0.112506050000000, 0.392216770000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.711624870000000, 0.711624870000000, 0.778477000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.288375130000000, 0.288375130000000, 0.221523000000000 ] mass: 32.065000 - symbol: Rb # 9 coordinates: [ 0.807192210000000, 0.807192210000000, 0.187271450000000 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.192807790000000, 0.192807790000000, 0.812728550000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.581826730000000, 0.581826730000000, 0.364230930000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.418173270000000, 0.418173270000000, 0.635769070000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.074934714001992, -0.146564865232192, 0.054000596225383 ] # a* - [ 0.074934714001992, 0.146564865232192, 0.054000596225383 ] # b* - [ -0.000516518746297, 0.000000000000000, 0.128255625022681 ] # c*unit_cell: lattice: - [ 13.306332400000001, 0.000000000000000, 0.053588060000000 ] # a - [ 0.000000000000000, 6.822917610000000, 0.000000000000000 ] # b - [ -5.602482410000000, 0.000000000000000, 7.774366330000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.615532470000000, 0.500000000000000, 0.177814450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.384467530000000, 0.500000000000000, 0.822185550000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.115532470000000, 0.000000000000000, 0.177814450000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.884467530000000, 0.000000000000000, 0.822185550000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.761937100000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.238062900000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.887493950000000, 0.000000000000000, 0.607783230000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.112506050000000, 0.000000000000000, 0.392216770000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.211624870000000, 0.500000000000000, 0.778477000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.788375130000000, 0.500000000000000, 0.221523000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.500000000000000, 0.261937100000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.738062900000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 13 coordinates: [ 0.387493950000000, 0.500000000000000, 0.607783230000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 14 coordinates: [ 0.612506050000000, 0.500000000000000, 0.392216770000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 15 coordinates: [ 0.711624870000000, 0.000000000000000, 0.778477000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.288375130000000, 0.000000000000000, 0.221523000000000 ] mass: 32.065000 reduced_to: 10 - symbol: Rb # 17 coordinates: [ 0.807192210000000, 0.000000000000000, 0.187271450000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.192807790000000, 0.000000000000000, 0.812728550000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.081826730000000, 0.500000000000000, 0.364230930000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.918173270000000, 0.500000000000000, 0.635769070000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.307192210000000, 0.500000000000000, 0.187271450000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 22 coordinates: [ 0.692807790000000, 0.500000000000000, 0.812728550000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 23 coordinates: [ 0.581826730000000, 0.000000000000000, 0.364230930000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.418173270000000, 0.000000000000000, 0.635769070000000 ] mass: 85.467800 reduced_to: 20supercell: lattice: - [ 13.306332400000001, 0.000000000000000, 0.053588060000000 ] # a - [ 0.000000000000000, 13.645835220000000, 0.000000000000000 ] # b - [ -11.204964820000001, 0.000000000000000, 15.548732660000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.615532470000000, 0.250000000000000, 0.088907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.615532470000000, 0.750000000000000, 0.088907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.615532470000000, 0.250000000000000, 0.588907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.615532470000000, 0.750000000000000, 0.588907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.384467530000000, 0.250000000000000, 0.411092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.384467530000000, 0.750000000000000, 0.411092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.384467530000000, 0.250000000000000, 0.911092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.384467530000000, 0.750000000000000, 0.911092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.115532470000000, 0.000000000000000, 0.088907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.115532470000000, 0.500000000000000, 0.088907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.115532470000000, 0.000000000000000, 0.588907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.115532470000000, 0.500000000000000, 0.588907225000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.884467530000000, 0.000000000000000, 0.411092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.884467530000000, 0.500000000000000, 0.411092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.884467530000000, 0.000000000000000, 0.911092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 16 coordinates: [ 0.884467530000000, 0.500000000000000, 0.911092775000000 ] mass: 28.085500 reduced_to: 5 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.380968550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.000000000000000, 0.880968550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.380968550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.880968550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.119031450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.000000000000000, 0.619031450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.119031450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.619031450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.887493950000000, 0.000000000000000, 0.303891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.887493950000000, 0.500000000000000, 0.303891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.887493950000000, 0.000000000000000, 0.803891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.887493950000000, 0.500000000000000, 0.803891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.112506050000000, 0.000000000000000, 0.196108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.112506050000000, 0.500000000000000, 0.196108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.112506050000000, 0.000000000000000, 0.696108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.112506050000000, 0.500000000000000, 0.696108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.211624870000000, 0.250000000000000, 0.389238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.211624870000000, 0.750000000000000, 0.389238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.211624870000000, 0.250000000000000, 0.889238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.211624870000000, 0.750000000000000, 0.889238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.788375130000000, 0.250000000000000, 0.110761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.788375130000000, 0.750000000000000, 0.110761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.788375130000000, 0.250000000000000, 0.610761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.788375130000000, 0.750000000000000, 0.610761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.500000000000000, 0.130968550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 42 coordinates: [ 0.500000000000000, 0.630968550000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 43 coordinates: [ 0.500000000000000, 0.130968550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 44 coordinates: [ 0.500000000000000, 0.630968550000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 45 coordinates: [ 0.500000000000000, 0.369031450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 46 coordinates: [ 0.500000000000000, 0.869031450000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 47 coordinates: [ 0.500000000000000, 0.369031450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 48 coordinates: [ 0.500000000000000, 0.869031450000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 49 coordinates: [ 0.387493950000000, 0.250000000000000, 0.303891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 50 coordinates: [ 0.387493950000000, 0.750000000000000, 0.303891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 51 coordinates: [ 0.387493950000000, 0.250000000000000, 0.803891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 52 coordinates: [ 0.387493950000000, 0.750000000000000, 0.803891615000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 53 coordinates: [ 0.612506050000000, 0.250000000000000, 0.196108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 54 coordinates: [ 0.612506050000000, 0.750000000000000, 0.196108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 55 coordinates: [ 0.612506050000000, 0.250000000000000, 0.696108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 56 coordinates: [ 0.612506050000000, 0.750000000000000, 0.696108385000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 57 coordinates: [ 0.711624870000000, 0.000000000000000, 0.389238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.711624870000000, 0.500000000000000, 0.389238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.711624870000000, 0.000000000000000, 0.889238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.711624870000000, 0.500000000000000, 0.889238500000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.288375130000000, 0.000000000000000, 0.110761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.288375130000000, 0.500000000000000, 0.110761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.288375130000000, 0.000000000000000, 0.610761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.288375130000000, 0.500000000000000, 0.610761500000000 ] mass: 32.065000 reduced_to: 37 - symbol: Rb # 65 coordinates: [ 0.807192210000000, 0.000000000000000, 0.093635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.807192210000000, 0.500000000000000, 0.093635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.807192210000000, 0.000000000000000, 0.593635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.807192210000000, 0.500000000000000, 0.593635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.192807790000000, 0.000000000000000, 0.406364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.192807790000000, 0.500000000000000, 0.406364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.192807790000000, 0.000000000000000, 0.906364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.192807790000000, 0.500000000000000, 0.906364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.081826730000000, 0.250000000000000, 0.182115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.081826730000000, 0.750000000000000, 0.182115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.081826730000000, 0.250000000000000, 0.682115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.081826730000000, 0.750000000000000, 0.682115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.918173270000000, 0.250000000000000, 0.317884535000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 78 coordinates: [ 0.918173270000000, 0.750000000000000, 0.317884535000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 79 coordinates: [ 0.918173270000000, 0.250000000000000, 0.817884535000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 80 coordinates: [ 0.918173270000000, 0.750000000000000, 0.817884535000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 81 coordinates: [ 0.307192210000000, 0.250000000000000, 0.093635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 82 coordinates: [ 0.307192210000000, 0.750000000000000, 0.093635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 83 coordinates: [ 0.307192210000000, 0.250000000000000, 0.593635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 84 coordinates: [ 0.307192210000000, 0.750000000000000, 0.593635725000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 85 coordinates: [ 0.692807790000000, 0.250000000000000, 0.406364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 86 coordinates: [ 0.692807790000000, 0.750000000000000, 0.406364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 87 coordinates: [ 0.692807790000000, 0.250000000000000, 0.906364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 88 coordinates: [ 0.692807790000000, 0.750000000000000, 0.906364275000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 89 coordinates: [ 0.581826730000000, 0.000000000000000, 0.182115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 90 coordinates: [ 0.581826730000000, 0.500000000000000, 0.182115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 91 coordinates: [ 0.581826730000000, 0.000000000000000, 0.682115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 92 coordinates: [ 0.581826730000000, 0.500000000000000, 0.682115465000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 93 coordinates: [ 0.418173270000000, 0.000000000000000, 0.317884535000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 94 coordinates: [ 0.418173270000000, 0.500000000000000, 0.317884535000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 95 coordinates: [ 0.418173270000000, 0.000000000000000, 0.817884535000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 96 coordinates: [ 0.418173270000000, 0.500000000000000, 0.817884535000000 ] mass: 85.467800 reduced_to: 77born_effective_charge:- # 1 (Si) - [ 2.614594430000000, -0.000000000000000, 0.192794450000000 ] - [ -0.000000000000000, 1.177682870000000, -0.000000000000000 ] - [ 0.198498000000000, 0.000000000000000, 3.123664440000000 ]- # 2 (Si) - [ 2.614594430000000, -0.000000000000000, 0.192794450000000 ] - [ -0.000000000000000, 1.177682870000000, -0.000000000000000 ] - [ 0.198498000000000, 0.000000000000000, 3.123664440000000 ]- # 3 (S) - [ -0.989309540000000, -0.000000000000000, -0.477059000000000 ] - [ -0.000000000000000, -1.658586810000000, 0.000000000000000 ] - [ -0.463925300000000, -0.000000000000000, -2.032667900000000 ]- # 4 (S) - [ -0.989309540000000, -0.000000000000000, -0.477059000000000 ] - [ -0.000000000000000, -1.658586810000000, 0.000000000000000 ] - [ -0.463925300000000, -0.000000000000000, -2.032667900000000 ]- # 5 (S) - [ -1.581510440000000, 0.000000000000000, 0.405825150000000 ] - [ 0.000000000000000, -1.034846420000000, -0.000000000000000 ] - [ 0.579145260000000, -0.000000000000000, -2.228430700000000 ]- # 6 (S) - [ -1.581510440000000, 0.000000000000000, 0.405825150000000 ] - [ 0.000000000000000, -1.034846420000000, -0.000000000000000 ] - [ 0.579145260000000, -0.000000000000000, -2.228430700000000 ]- # 7 (S) - [ -2.487174740000000, 0.000000000000000, -0.206090150000000 ] - [ 0.000000000000000, -1.038855360000000, 0.000000000000000 ] - [ -0.375949160000000, -0.000000000000000, -1.410284500000000 ]- # 8 (S) - [ -2.487174740000000, 0.000000000000000, -0.206090150000000 ] - [ 0.000000000000000, -1.038855360000000, 0.000000000000000 ] - [ -0.375949160000000, -0.000000000000000, -1.410284500000000 ]- # 9 (Rb) - [ 1.323183800000000, -0.000000000000000, -0.145850380000000 ] - [ -0.000000000000000, 1.244377460000000, 0.000000000000000 ] - [ -0.092752860000000, 0.000000000000000, 1.209444410000000 ]- # 10 (Rb) - [ 1.323183800000000, -0.000000000000000, -0.145850380000000 ] - [ -0.000000000000000, 1.244377460000000, 0.000000000000000 ] - [ -0.092752860000000, 0.000000000000000, 1.209444410000000 ]- # 11 (Rb) - [ 1.120216490000000, 0.000000000000000, 0.230379950000000 ] - [ 0.000000000000000, 1.310228260000000, -0.000000000000000 ] - [ 0.154984060000000, -0.000000000000000, 1.338274240000000 ]- # 12 (Rb) - [ 1.120216490000000, 0.000000000000000, 0.230379950000000 ] - [ 0.000000000000000, 1.310228260000000, -0.000000000000000 ] - [ 0.154984060000000, -0.000000000000000, 1.338274240000000 ]dielectric_constant: - [ 3.550474260000000, 0.000000000000000, 0.079892280000000 ] - [ 0.000000000000000, 3.284139470000000, 0.000000000000000 ] - [ 0.079891310000000, 0.000000000000000, 3.729923270000000 ]displacements:- atom: 1 displacement: [ 0.0099999189068716, 0.0000000000000000, 0.0000402722732506 ] forces: - [ -0.2329796300000000, 0.0000000000000000, 0.0110383700000000 ] - [ -0.0053773600000000, 0.0000000000000000, -0.0038025300000000 ] - [ -0.0022336500000000, 0.0000000000000000, -0.0029358400000000 ] - [ -0.0027920700000000, 0.0000000000000000, -0.0029709200000000 ] - [ 0.0043689700000000, 0.0000000000000000, 0.0027808700000000 ] - [ 0.0031389600000000, 0.0000000000000000, 0.0030130900000000 ] - [ 0.0067290600000000, 0.0000000000000000, 0.0140124000000000 ] - [ 0.0037195700000000, 0.0000000000000000, 0.0035699500000000 ] - [ -0.0008732300000000, -0.0005893200000000, -0.0031416900000000 ] - [ -0.0008732300000000, 0.0005893200000000, -0.0031416900000000 ] - [ -0.0030262300000000, 0.0001091200000000, -0.0026868300000000 ] - [ -0.0030262300000000, -0.0001091200000000, -0.0026868300000000 ] - [ 0.0013903800000000, 0.0004959500000000, 0.0035074100000000 ] - 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