# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6b9b6ad-e766-4e77-b23e-5e730752669a/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 Cs3Mo2Br9 / P6_3/mmc (194) / materials id 23015](https://mdr.nims.go.jp/datasets/a40ba86e-6cf3-4e78-99e7-b9b2ee9546c1) ## 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: - [ 7.738770850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.869385430000000, 6.701972150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.594944280000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.822137630000000, 0.644275260000000, 0.098341950000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.177862370000000, 0.822137630000000, 0.598341950000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.644275260000000, 0.822137630000000, 0.598341950000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.355724740000000, 0.177862370000000, 0.098341950000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.822137630000000, 0.177862370000000, 0.098341950000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.177862370000000, 0.355724740000000, 0.901658050000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.177862370000000, 0.822137630000000, 0.901658050000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.177862370000000, 0.355724740000000, 0.598341950000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.644275260000000, 0.822137630000000, 0.901658050000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.355724740000000, 0.177862370000000, 0.401658050000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.822137630000000, 0.644275260000000, 0.401658050000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.822137630000000, 0.177862370000000, 0.401658050000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.492597800000000, 0.985195600000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.507402200000000, 0.492597800000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.985195600000000, 0.492597800000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.014804400000000, 0.507402200000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.492597800000000, 0.507402200000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.507402200000000, 0.014804400000000, 0.750000000000000 ] mass: 79.904000 - symbol: Mo # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.682906680000000 ] mass: 95.960000 - symbol: Mo # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.182906680000000 ] mass: 95.960000 - symbol: Mo # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.317093320000000 ] mass: 95.960000 - symbol: Mo # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.817093320000000 ] mass: 95.960000 - symbol: Cs # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.927606880000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.427606880000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.572393120000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.072393120000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.129219487097231, 0.074604905758389, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.149209811323970, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.056834507918089 ] # c*unit_cell: lattice: - [ 7.738770850000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.869385430000000, 6.701972150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.594944280000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.822137630000000, 0.644275260000000, 0.098341950000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.177862370000000, 0.822137630000000, 0.598341950000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.644275260000000, 0.822137630000000, 0.598341950000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.355724740000000, 0.177862370000000, 0.098341950000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.822137630000000, 0.177862370000000, 0.098341950000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.177862370000000, 0.355724740000000, 0.901658050000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.177862370000000, 0.822137630000000, 0.901658050000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.177862370000000, 0.355724740000000, 0.598341950000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.644275260000000, 0.822137630000000, 0.901658050000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.355724740000000, 0.177862370000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.822137630000000, 0.644275260000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.822137630000000, 0.177862370000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.492597800000000, 0.985195600000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.507402200000000, 0.492597800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.985195600000000, 0.492597800000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.014804400000000, 0.507402200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.492597800000000, 0.507402200000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.507402200000000, 0.014804400000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 18 - symbol: Mo # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.682906680000000 ] mass: 95.960000 reduced_to: 19 - symbol: Mo # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.182906680000000 ] mass: 95.960000 reduced_to: 20 - symbol: Mo # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.317093320000000 ] mass: 95.960000 reduced_to: 21 - symbol: Mo # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.817093320000000 ] mass: 95.960000 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.927606880000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.427606880000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.572393120000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.072393120000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 28supercell: lattice: - [ 15.477541700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.738770860000000, 13.403944299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.594944280000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.411068815000000, 0.322137630000000, 0.098341950000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.911068815000000, 0.322137630000000, 0.098341950000000 ] mass: 79.904000 reduced_to: 1 - 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symbol: Br # 39 coordinates: [ 0.177862370000000, 0.588931185000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.677862370000000, 0.588931185000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.411068815000000, 0.322137630000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.911068815000000, 0.322137630000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.411068815000000, 0.822137630000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.911068815000000, 0.822137630000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.411068815000000, 0.088931185000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.911068815000000, 0.088931185000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.411068815000000, 0.588931185000000, 0.401658050000000 ] mass: 79.904000 reduced_to: 45 - 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symbol: Br # 57 coordinates: [ 0.492597800000000, 0.246298900000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.992597800000000, 0.246298900000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.492597800000000, 0.746298900000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.992597800000000, 0.746298900000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.007402200000000, 0.253701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.507402200000000, 0.253701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.007402200000000, 0.753701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.507402200000000, 0.753701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.246298900000000, 0.253701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.746298900000000, 0.253701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.246298900000000, 0.753701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.746298900000000, 0.753701100000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.253701100000000, 0.007402200000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.753701100000000, 0.007402200000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.253701100000000, 0.507402200000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.753701100000000, 0.507402200000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Mo # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.682906680000000 ] mass: 95.960000 reduced_to: 73 - symbol: Mo # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.682906680000000 ] mass: 95.960000 reduced_to: 73 - symbol: Mo # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.682906680000000 ] mass: 95.960000 reduced_to: 73 - symbol: Mo # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.682906680000000 ] mass: 95.960000 reduced_to: 73 - symbol: Mo # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.182906680000000 ] mass: 95.960000 reduced_to: 77 - symbol: Mo # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.182906680000000 ] mass: 95.960000 reduced_to: 77 - symbol: Mo # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.182906680000000 ] mass: 95.960000 reduced_to: 77 - symbol: Mo # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.182906680000000 ] mass: 95.960000 reduced_to: 77 - symbol: Mo # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.317093320000000 ] mass: 95.960000 reduced_to: 81 - symbol: Mo # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.317093320000000 ] mass: 95.960000 reduced_to: 81 - symbol: Mo # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.317093320000000 ] mass: 95.960000 reduced_to: 81 - symbol: Mo # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.317093320000000 ] mass: 95.960000 reduced_to: 81 - symbol: Mo # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.817093320000000 ] mass: 95.960000 reduced_to: 85 - symbol: Mo # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.817093320000000 ] mass: 95.960000 reduced_to: 85 - symbol: Mo # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.817093320000000 ] mass: 95.960000 reduced_to: 85 - symbol: Mo # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.817093320000000 ] mass: 95.960000 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.927606880000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.927606880000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.927606880000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.927606880000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.427606880000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.427606880000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.427606880000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.427606880000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.572393120000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.572393120000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.572393120000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.572393120000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.072393120000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.072393120000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.072393120000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.072393120000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Br) - [ -0.556213040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.218599540000000, 0.538646590000000 ] - [ 0.000000000000000, 0.662323140000000, -1.200699990000000 ]- # 2 (Br) - [ -1.053002915000000, 0.286821768425435, -0.466481630590272 ] - [ 0.286821767698426, -0.721809665000000, 0.269323294651982 ] - [ -0.573588664768527, 0.331161570427925, -1.200699990000000 ]- # 3 (Br) - [ -1.053002915000000, -0.286821767684175, 0.466481630590272 ] - [ -0.286821768439685, -0.721809665000000, 0.269323295348018 ] - [ 0.573588664768527, 0.331161569572075, -1.200699990000000 ]- # 4 (Br) - [ -1.053002915000000, -0.286821767684175, -0.466481630590272 ] - [ -0.286821768439685, -0.721809665000000, -0.269323295348018 ] - [ -0.573588664768527, -0.331161569572075, -1.200699990000000 ]- # 5 (Br) - [ -1.053002915000000, 0.286821768425435, 0.466481630590272 ] - [ 0.286821767698426, -0.721809665000000, -0.269323294651982 ] - [ 0.573588664768527, -0.331161570427925, -1.200699990000000 ]- # 6 (Br) - [ -0.556213040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.218599540000000, 0.538646590000000 ] - [ 0.000000000000000, 0.662323140000000, -1.200699990000000 ]- # 7 (Br) - [ -1.053002915000000, 0.286821768425435, 0.466481630590272 ] - [ 0.286821767698426, -0.721809665000000, -0.269323294651982 ] - [ 0.573588664768527, -0.331161570427925, -1.200699990000000 ]- # 8 (Br) - [ -0.556213040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.218599540000000, -0.538646590000000 ] - [ -0.000000000000000, -0.662323140000000, -1.200699990000000 ]- # 9 (Br) - [ -1.053002915000000, -0.286821767684175, -0.466481630590272 ] - [ -0.286821768439685, -0.721809665000000, -0.269323295348018 ] - [ -0.573588664768527, -0.331161569572075, -1.200699990000000 ]- # 10 (Br) - [ -1.053002915000000, -0.286821767684175, 0.466481630590272 ] - [ -0.286821768439685, -0.721809665000000, 0.269323295348018 ] - [ 0.573588664768527, 0.331161569572075, -1.200699990000000 ]- # 11 (Br) - [ -0.556213040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.218599540000000, -0.538646590000000 ] - [ -0.000000000000000, -0.662323140000000, -1.200699990000000 ]- # 12 (Br) - [ -1.053002915000000, 0.286821768425435, -0.466481630590272 ] - [ 0.286821767698426, -0.721809665000000, 0.269323294651982 ] - [ -0.573588664768527, 0.331161570427925, -1.200699990000000 ]- # 13 (Br) - [ -0.266350190000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.372516120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717797690000000 ]- # 14 (Br) - [ -1.095974637500000, 0.478983898697461, 0.000000000000000 ] - [ 0.478983897483378, -0.542891672500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717797690000000 ]- # 15 (Br) - [ -1.095974637500000, -0.478983897459580, 0.000000000000000 ] - [ -0.478983898721259, -0.542891672500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717797690000000 ]- # 16 (Br) - [ -1.095974637500000, -0.478983897459580, 0.000000000000000 ] - [ -0.478983898721259, -0.542891672500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717797690000000 ]- # 17 (Br) - [ -1.095974637500000, 0.478983898697461, 0.000000000000000 ] - [ 0.478983897483378, -0.542891672500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717797690000000 ]- # 18 (Br) - [ -0.266350190000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.372516120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.717797690000000 ]- # 19 (Mo) - [ 1.833013310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.833013310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.558195030000000 ]- # 20 (Mo) - [ 1.833013310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.833013310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.558195030000000 ]- # 21 (Mo) - [ 1.833013310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.833013310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.558195030000000 ]- # 22 (Mo) - [ 1.833013310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.833013310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.558195030000000 ]- # 23 (Cs) - [ 1.311497000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.311497000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.770344370000000 ]- # 24 (Cs) - [ 1.311497000000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.311497000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.770344370000000 ]- # 25 (Cs) - [ 1.311497000000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.311497000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.770344370000000 ]- # 26 (Cs) - [ 1.311497000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.311497000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.770344370000000 ]- # 27 (Cs) - [ 1.493716590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.493716590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.700514200000000 ]- # 28 (Cs) - [ 1.493716590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.493716590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.700514200000000 ]dielectric_constant: - [ 3.813424660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.813424660000000, 0.000000000000000 ] - 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