# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d55808e-a3f6-47bb-9c58-3a734765c0fb/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 Cs3Cr2Br9 / P6_3/mmc (194) / materials id 23451](https://mdr.nims.go.jp/datasets/fda5410e-8b98-4218-b8c5-c855b4eb7bc5) ## 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: - [ 7.595220410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.797610220000000, 6.577653840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.630646129999999 ] # c points: - symbol: Cr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.313841730000000 ] mass: 51.996100 - symbol: Cr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.813841730000000 ] mass: 51.996100 - symbol: Cr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.686158270000000 ] mass: 51.996100 - symbol: Cr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.186158270000000 ] mass: 51.996100 - symbol: Br # 5 coordinates: [ 0.817678690000000, 0.182321310000000, 0.601050980000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.182321310000000, 0.817678690000000, 0.101050980000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.182321310000000, 0.364642610000000, 0.101050980000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.182321310000000, 0.817678690000000, 0.398949020000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.635357390000000, 0.817678690000000, 0.101050980000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.364642610000000, 0.182321310000000, 0.601050980000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.000100410000000, 0.500050220000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.817678690000000, 0.635357390000000, 0.601050980000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.500050220000000, 0.499949780000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.499949780000000, 0.999899590000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.500050220000000, 0.000100410000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.999899590000000, 0.499949780000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.364642610000000, 0.182321310000000, 0.898949020000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.499949780000000, 0.500050220000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.817678690000000, 0.182321310000000, 0.898949020000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.182321310000000, 0.364642610000000, 0.398949020000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.635357390000000, 0.817678690000000, 0.398949020000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.817678690000000, 0.635357390000000, 0.898949020000000 ] mass: 79.904000 - symbol: Cs # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071137810000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571137810000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428862190000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928862190000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.131661748575905, 0.076014946079152, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152029891557808, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056719418711400 ] # c*unit_cell: lattice: - [ 7.595220410000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.797610220000000, 6.577653840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.630646129999999 ] # c points: - symbol: Cr # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.313841730000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.813841730000000 ] mass: 51.996100 reduced_to: 2 - symbol: Cr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.686158270000000 ] mass: 51.996100 reduced_to: 3 - symbol: Cr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.186158270000000 ] mass: 51.996100 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.817678690000000, 0.182321310000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.182321310000000, 0.817678690000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.182321310000000, 0.364642610000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.182321310000000, 0.817678690000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.635357390000000, 0.817678690000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.364642610000000, 0.182321310000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.000100410000000, 0.500050220000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.817678690000000, 0.635357390000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.500050220000000, 0.499949780000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.499949780000000, 0.999899590000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.500050220000000, 0.000100410000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.999899590000000, 0.499949780000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.364642610000000, 0.182321310000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.499949780000000, 0.500050220000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.817678690000000, 0.182321310000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.182321310000000, 0.364642610000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.635357390000000, 0.817678690000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.817678690000000, 0.635357390000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071137810000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571137810000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.428862190000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928862190000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 15.190440819999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.595220440000000, 13.155307680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.630646129999999 ] # c points: - symbol: Cr # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.313841730000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.313841730000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.313841730000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.313841730000000 ] mass: 51.996100 reduced_to: 1 - symbol: Cr # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.813841730000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.813841730000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.813841730000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.813841730000000 ] mass: 51.996100 reduced_to: 5 - symbol: Cr # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.686158270000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.686158270000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.686158270000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.686158270000000 ] mass: 51.996100 reduced_to: 9 - symbol: Cr # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.186158270000000 ] mass: 51.996100 reduced_to: 13 - symbol: Cr # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.186158270000000 ] mass: 51.996100 reduced_to: 13 - symbol: Cr # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.186158270000000 ] mass: 51.996100 reduced_to: 13 - symbol: Cr # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.186158270000000 ] mass: 51.996100 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.408839345000000, 0.091160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.908839345000000, 0.091160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.408839345000000, 0.591160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.908839345000000, 0.591160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.091160655000000, 0.408839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.591160655000000, 0.408839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.091160655000000, 0.908839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.591160655000000, 0.908839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.091160655000000, 0.182321305000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.591160655000000, 0.182321305000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.091160655000000, 0.682321305000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.591160655000000, 0.682321305000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.091160655000000, 0.408839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.591160655000000, 0.408839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.091160655000000, 0.908839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.591160655000000, 0.908839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.317678695000000, 0.408839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.817678695000000, 0.408839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.317678695000000, 0.908839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.817678695000000, 0.908839345000000, 0.101050980000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.182321305000000, 0.091160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.682321305000000, 0.091160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.182321305000000, 0.591160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.682321305000000, 0.591160655000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.000050205000000, 0.250025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.500050205000000, 0.250025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.000050205000000, 0.750025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.500050205000000, 0.750025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.408839345000000, 0.317678695000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.908839345000000, 0.317678695000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.408839345000000, 0.817678695000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.908839345000000, 0.817678695000000, 0.601050980000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.250025110000000, 0.249974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750025110000000, 0.249974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250025110000000, 0.749974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750025110000000, 0.749974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.249974890000000, 0.499949795000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.749974890000000, 0.499949795000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.249974890000000, 0.999949795000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.749974890000000, 0.999949795000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.250025110000000, 0.000050205000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.750025110000000, 0.000050205000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.250025110000000, 0.500050205000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.750025110000000, 0.500050205000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.499949795000000, 0.249974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.999949795000000, 0.249974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.499949795000000, 0.749974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.999949795000000, 0.749974890000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.182321305000000, 0.091160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.682321305000000, 0.091160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.182321305000000, 0.591160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.682321305000000, 0.591160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.249974890000000, 0.250025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.749974890000000, 0.250025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.249974890000000, 0.750025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.749974890000000, 0.750025110000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.408839345000000, 0.091160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.908839345000000, 0.091160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.408839345000000, 0.591160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.908839345000000, 0.591160655000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.091160655000000, 0.182321305000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.591160655000000, 0.182321305000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.091160655000000, 0.682321305000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.591160655000000, 0.682321305000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.317678695000000, 0.408839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.817678695000000, 0.408839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.317678695000000, 0.908839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.817678695000000, 0.908839345000000, 0.398949020000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.408839345000000, 0.317678695000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.908839345000000, 0.317678695000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.408839345000000, 0.817678695000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.908839345000000, 0.817678695000000, 0.898949020000000 ] mass: 79.904000 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.071137810000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.071137810000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.071137810000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.071137810000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.571137810000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.571137810000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.571137810000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.571137810000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.428862190000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.428862190000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.428862190000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.428862190000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.928862190000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.928862190000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.928862190000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.928862190000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Cr) - [ 1.658574560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.658574560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.255460870000000 ]- # 2 (Cr) - [ 1.658574560000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.658574560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.255460870000000 ]- # 3 (Cr) - [ 1.658574560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.658574560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.255460870000000 ]- # 4 (Cr) - [ 1.658574560000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.658574560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.255460870000000 ]- # 5 (Br) - [ -1.018006840000000, 0.280988320000000, 0.483190140000000 ] - [ 0.280988320000000, -0.693549480000000, -0.278969960000000 ] - [ 0.517011130000000, -0.298496510000000, -1.153447140000000 ]- # 6 (Br) - [ -1.018006840000000, 0.280988320000000, -0.483190140000000 ] - [ 0.280988320000000, -0.693549480000000, 0.278969960000000 ] - [ -0.517011130000000, 0.298496510000000, -1.153447140000000 ]- # 7 (Br) - [ -0.531320796713289, -0.000000003759206, -0.000000003853360 ] - [ -0.000000000035961, -1.180235523286711, -0.557939915529565 ] - [ 0.000000006111672, -0.596993028227693, -1.153447140000000 ]- # 8 (Br) - [ -1.018006840000000, 0.280988320000000, 0.483190140000000 ] - [ 0.280988320000000, -0.693549480000000, -0.278969960000000 ] - [ 0.517011130000000, -0.298496510000000, -1.153447140000000 ]- # 9 (Br) - [ -1.018006843286711, -0.280988319605936, 0.483190143853360 ] - [ -0.280988316598897, -0.693549476713289, 0.278969955529565 ] - [ 0.517011123888328, 0.298496518227693, -1.153447140000000 ]- # 10 (Br) - [ -1.018006843286711, -0.280988319605936, -0.483190143853360 ] - [ -0.280988316598897, -0.693549476713289, -0.278969955529565 ] - [ -0.517011123888328, -0.298496518227693, -1.153447140000000 ]- # 11 (Br) - [ -1.036589500000000, -0.474129980000000, 0.000000000000000 ] - [ -0.474129980000000, -0.489111360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.597744640000000 ]- # 12 (Br) - [ -0.531320796713289, -0.000000003759206, 0.000000003853360 ] - [ -0.000000000035961, -1.180235523286711, 0.557939915529565 ] - [ -0.000000006111672, 0.596993028227693, -1.153447140000000 ]- # 13 (Br) - [ -1.036589502375808, 0.474129981165314, 0.000000000000000 ] - [ 0.474129976091340, -0.489111357624192, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.597744640000000 ]- # 14 (Br) - [ -0.215372287624192, 0.000000000767423, 0.000000000000000 ] - [ 0.000000001975923, -1.310328572375808, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.597744640000000 ]- # 15 (Br) - [ -0.215372287624192, 0.000000000767423, 0.000000000000000 ] - [ 0.000000001975923, -1.310328572375808, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.597744640000000 ]- # 16 (Br) - [ -1.036589500000000, -0.474129980000000, 0.000000000000000 ] - [ -0.474129980000000, -0.489111360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.597744640000000 ]- # 17 (Br) - [ -1.018006843286711, -0.280988319605936, 0.483190143853360 ] - [ -0.280988316598897, -0.693549476713289, 0.278969955529565 ] - [ 0.517011123888328, 0.298496518227693, -1.153447140000000 ]- # 18 (Br) - [ -1.036589502375808, 0.474129981165314, 0.000000000000000 ] - [ 0.474129976091340, -0.489111357624192, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.597744640000000 ]- # 19 (Br) - [ -1.018006840000000, 0.280988320000000, -0.483190140000000 ] - [ 0.280988320000000, -0.693549480000000, 0.278969960000000 ] - [ -0.517011130000000, 0.298496510000000, -1.153447140000000 ]- # 20 (Br) - [ -0.531320796713289, -0.000000003759206, 0.000000003853360 ] - [ -0.000000000035961, -1.180235523286711, 0.557939915529565 ] - [ -0.000000006111672, 0.596993028227693, -1.153447140000000 ]- # 21 (Br) - [ -1.018006843286711, -0.280988319605936, -0.483190143853360 ] - [ -0.280988316598897, -0.693549476713289, -0.278969955529565 ] - [ -0.517011123888328, -0.298496518227693, -1.153447140000000 ]- # 22 (Br) - [ -0.531320796713289, -0.000000003759206, -0.000000003853360 ] - [ -0.000000000035961, -1.180235523286711, -0.557939915529565 ] - [ 0.000000006111672, -0.596993028227693, -1.153447140000000 ]- # 23 (Cs) - [ 1.305376820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.305376820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.771295660000000 ]- # 24 (Cs) - [ 1.305376820000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.305376820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.771295660000000 ]- # 25 (Cs) - [ 1.305376820000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.305376820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.771295660000000 ]- # 26 (Cs) - [ 1.305376820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.305376820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.771295660000000 ]- # 27 (Cs) - [ 1.495317500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.495317500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.660403700000000 ]- # 28 (Cs) - [ 1.495317500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.495317500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.660403700000000 ]dielectric_constant: - [ 3.980993670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.980993670000000, 0.000000000000000 ] - 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