# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1adb1881-ae15-437e-8415-262949c358d7/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 CsCu(BiS2)2 / Cmc2_1 (36) / materials id 558907](https://mdr.nims.go.jp/datasets/462cccb0-4e91-4d1b-8dbc-2198b13449f9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.021734945000000, -7.018187485000000, 0.000000000000000 ] # a - [ 2.021734945000000, 7.018187485000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.381887330000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.100198640000000, 0.899801360000000, 0.503121210000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.899801360000000, 0.100198640000000, 0.003121210000000 ] mass: 132.905452 - symbol: Cu # 3 coordinates: [ 0.169640870000000, 0.830359130000000, 0.003202750000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.830359130000000, 0.169640870000000, 0.503202750000000 ] mass: 63.546000 - symbol: Bi # 5 coordinates: [ 0.366902530000000, 0.633097470000000, 0.308634890000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.633097470000000, 0.366902530000000, 0.808634890000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.633223120000000, 0.366776880000000, 0.197725120000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.366776880000000, 0.633223120000000, 0.697725120000000 ] mass: 208.980400 - symbol: S # 9 coordinates: [ 0.999920360000000, 0.000079640000000, 0.753234870000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.744135140000000, 0.255864860000000, 0.646372410000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.255864860000000, 0.744135140000000, 0.146372410000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.000079640000000, 0.999920360000000, 0.253234870000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.744223870000000, 0.255776130000000, 0.359949520000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.401903830000000, 0.598096170000000, 0.503159230000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.598096170000000, 0.401903830000000, 0.003159230000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.255776130000000, 0.744223870000000, 0.859949520000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.247312339946718, -0.071243465790655, 0.000000000000000 ] # a* - [ 0.247312339946718, 0.071243465790655, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069531903362505 ] # c*unit_cell: lattice: - [ 4.043469890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.036374970000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.381887330000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.399801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.100198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.899801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.600198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.330359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.169640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.830359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.669640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 6 - symbol: Bi # 9 coordinates: [ 0.500000000000000, 0.133097470000000, 0.308634890000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.366902530000000, 0.808634890000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.366776880000000, 0.197725120000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.500000000000000, 0.133223120000000, 0.697725120000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.633097470000000, 0.308634890000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.866902530000000, 0.808634890000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.866776880000000, 0.197725120000000 ] mass: 208.980400 reduced_to: 11 - 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[ 0.000000000000000, 14.036374970000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.381887330000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.125000000000000, 0.399801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.375000000000000, 0.399801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.625000000000000, 0.399801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.875000000000000, 0.399801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.100198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.250000000000000, 0.100198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.100198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.100198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.899801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.250000000000000, 0.899801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.899801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.899801360000000, 0.503121210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.125000000000000, 0.600198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.375000000000000, 0.600198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.625000000000000, 0.600198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.875000000000000, 0.600198640000000, 0.003121210000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cu # 17 coordinates: [ 0.125000000000000, 0.330359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.375000000000000, 0.330359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.625000000000000, 0.330359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.875000000000000, 0.330359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.169640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.250000000000000, 0.169640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.169640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.750000000000000, 0.169640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.830359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 26 coordinates: [ 0.250000000000000, 0.830359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 27 coordinates: [ 0.500000000000000, 0.830359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.830359130000000, 0.003202750000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 29 coordinates: [ 0.125000000000000, 0.669640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 30 coordinates: [ 0.375000000000000, 0.669640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 31 coordinates: [ 0.625000000000000, 0.669640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 32 coordinates: [ 0.875000000000000, 0.669640870000000, 0.503202750000000 ] mass: 63.546000 reduced_to: 21 - symbol: Bi # 33 coordinates: [ 0.125000000000000, 0.133097470000000, 0.308634890000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.375000000000000, 0.133097470000000, 0.308634890000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.625000000000000, 0.133097470000000, 0.308634890000000 ] mass: 208.980400 reduced_to: 33 - 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