# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/676ccf92-9f4e-4ea2-a39e-791e4f0aa7ae/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 CsK5Zn4Sn5S17 / I-4m2 (119) / materials id 641018](https://mdr.nims.go.jp/datasets/b8e7c297-5a88-4695-96c5-016b4c950b33) ## 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: "I-4m2" number: 119 Hall_symbol: "I -4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -6.898547980000000, 6.898547980000000, 4.759578455000000 ] # a - [ 6.898547980000000, -6.898547980000000, 4.759578455000000 ] # b - [ 6.898547980000000, 6.898547980000000, -4.759578455000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: K # 2 coordinates: [ 0.761903940000000, 0.761903940000000, 0.523807880000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.238096060000000, 0.761903940000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.238096060000000, 0.238096060000000, 0.476192120000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.761903940000000, 0.238096060000000, 0.000000000000000 ] mass: 39.098300 - symbol: Zn # 7 coordinates: [ 0.139615260000000, 0.277598120000000, 0.137982860000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.722401880000000, 0.860384740000000, 0.862017140000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.139615260000000, 0.001632400000000, 0.862017140000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.998367600000000, 0.860384740000000, 0.137982860000000 ] mass: 65.380000 - symbol: Sn # 11 coordinates: [ 0.448053050000000, 0.223736280000000, 0.224316770000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.999419510000000, 0.223736280000000, 0.775683230000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.776263720000000, 0.551946950000000, 0.775683230000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.776263720000000, 0.000580490000000, 0.224316770000000 ] mass: 118.710000 - symbol: S # 16 coordinates: [ 0.145344660000000, 0.138708590000000, 0.720437750000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.270223230000000, 0.987701460000000, 0.282521770000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.575093090000000, 0.854655340000000, 0.993363930000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.145344660000000, 0.424906910000000, 0.006636070000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.861291410000000, 0.854655340000000, 0.279562250000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.705179690000000, 0.987701460000000, 0.717478230000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.012298540000000, 0.729776770000000, 0.717478230000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.754085440000000, 0.396959830000000, 0.357125610000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.603040170000000, 0.960165780000000, 0.357125610000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.418270840000000, 0.424906910000000, 0.279562250000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.039834220000000, 0.396959830000000, 0.642874390000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.603040170000000, 0.245914560000000, 0.642874390000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.418270840000000, 0.138708590000000, 0.993363930000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.861291410000000, 0.581729160000000, 0.006636070000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.012298540000000, 0.294820310000000, 0.282521770000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.575093090000000, 0.581729160000000, 0.720437750000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.072479020432935, 0.105051320138392 ] # a* - [ 0.072479020432935, 0.000000000000000, 0.105051320138392 ] # b* - [ 0.072479020432935, 0.072479020432935, 0.000000000000000 ] # c*unit_cell: lattice: - [ 13.797095960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.797095960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.519156910000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.761903940000000, 0.761903940000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.761903940000000, 0.238096060000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.238096060000000, 0.238096060000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.238096060000000, 0.761903940000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.261903940000000, 0.261903940000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 9 coordinates: [ 0.261903940000000, 0.738096060000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 10 coordinates: [ 0.738096060000000, 0.738096060000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 12 coordinates: [ 0.738096060000000, 0.261903940000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: Zn # 13 coordinates: [ 0.137982860000000, 0.000000000000000, 0.139615260000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.862017140000000, 0.860384740000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.862017140000000, 0.000000000000000, 0.139615260000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.137982860000000, 0.860384740000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.637982860000000, 0.500000000000000, 0.639615260000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.362017140000000, 0.360384740000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 19 coordinates: [ 0.362017140000000, 0.500000000000000, 0.639615260000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.637982860000000, 0.360384740000000 ] mass: 65.380000 reduced_to: 16 - symbol: Sn # 21 coordinates: [ 0.000000000000000, 0.224316770000000, 0.223736280000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.000000000000000, 0.775683230000000, 0.223736280000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.775683230000000, 0.000000000000000, 0.776263720000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.224316770000000, 0.000000000000000, 0.776263720000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.500000000000000, 0.724316770000000, 0.723736280000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 28 coordinates: [ 0.500000000000000, 0.275683230000000, 0.723736280000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 29 coordinates: [ 0.275683230000000, 0.500000000000000, 0.276263720000000 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 30 coordinates: [ 0.724316770000000, 0.500000000000000, 0.276263720000000 ] mass: 118.710000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.856900840000000, 0.863536910000000, 0.281807750000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.282521770000000, 0.987701460000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.136463090000000, 0.856900840000000, 0.718192250000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.143099160000000, 0.863536910000000, 0.281807750000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.136463090000000, 0.143099160000000, 0.718192250000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.717478230000000, 0.987701460000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.717478230000000, 0.000000000000000, 0.012298540000000 ] mass: 32.065000 reduced_to: 37 - 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symbol: S # 56 coordinates: [ 0.857125610000000, 0.500000000000000, 0.103040170000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 57 coordinates: [ 0.643099160000000, 0.636463090000000, 0.781807750000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 58 coordinates: [ 0.500000000000000, 0.142874390000000, 0.896959830000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 59 coordinates: [ 0.142874390000000, 0.500000000000000, 0.103040170000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 60 coordinates: [ 0.356900840000000, 0.636463090000000, 0.781807750000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 61 coordinates: [ 0.363536910000000, 0.643099160000000, 0.218192250000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 62 coordinates: [ 0.782521770000000, 0.500000000000000, 0.512298540000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 63 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 64 coordinates: [ 0.363536910000000, 0.356900840000000, 0.218192250000000 ] mass: 32.065000 reduced_to: 47supercell: lattice: - [ 13.797095960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.797095960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.038313819999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.761903940000000, 0.761903940000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.761903940000000, 0.761903940000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.761903940000000, 0.238096060000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.761903940000000, 0.238096060000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.238096060000000, 0.238096060000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.238096060000000, 0.238096060000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.238096060000000, 0.761903940000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.238096060000000, 0.761903940000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.261903940000000, 0.261903940000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 16 coordinates: [ 0.261903940000000, 0.261903940000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 17 coordinates: [ 0.261903940000000, 0.738096060000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 18 coordinates: [ 0.261903940000000, 0.738096060000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 19 coordinates: [ 0.738096060000000, 0.738096060000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 20 coordinates: [ 0.738096060000000, 0.738096060000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 23 coordinates: [ 0.738096060000000, 0.261903940000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 24 coordinates: [ 0.738096060000000, 0.261903940000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: Zn # 25 coordinates: [ 0.137982860000000, 0.000000000000000, 0.069807630000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.137982860000000, 0.000000000000000, 0.569807630000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.862017140000000, 0.430192370000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.862017140000000, 0.930192370000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 29 coordinates: [ 0.862017140000000, 0.000000000000000, 0.069807630000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.862017140000000, 0.000000000000000, 0.569807630000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.137982860000000, 0.430192370000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 32 coordinates: [ 0.000000000000000, 0.137982860000000, 0.930192370000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 33 coordinates: [ 0.637982860000000, 0.500000000000000, 0.319807630000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 34 coordinates: [ 0.637982860000000, 0.500000000000000, 0.819807630000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 35 coordinates: [ 0.500000000000000, 0.362017140000000, 0.180192370000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.362017140000000, 0.680192370000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 37 coordinates: [ 0.362017140000000, 0.500000000000000, 0.319807630000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 38 coordinates: [ 0.362017140000000, 0.500000000000000, 0.819807630000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 39 coordinates: [ 0.500000000000000, 0.637982860000000, 0.180192370000000 ] mass: 65.380000 reduced_to: 31 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.637982860000000, 0.680192370000000 ] mass: 65.380000 reduced_to: 31 - symbol: Sn # 41 coordinates: [ 0.000000000000000, 0.224316770000000, 0.111868140000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.000000000000000, 0.224316770000000, 0.611868140000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.000000000000000, 0.775683230000000, 0.111868140000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.000000000000000, 0.775683230000000, 0.611868140000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.775683230000000, 0.000000000000000, 0.388131860000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.775683230000000, 0.000000000000000, 0.888131860000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 49 coordinates: [ 0.224316770000000, 0.000000000000000, 0.388131860000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.224316770000000, 0.000000000000000, 0.888131860000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.500000000000000, 0.724316770000000, 0.361868140000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 52 coordinates: [ 0.500000000000000, 0.724316770000000, 0.861868140000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 53 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 55 coordinates: [ 0.500000000000000, 0.275683230000000, 0.361868140000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 56 coordinates: [ 0.500000000000000, 0.275683230000000, 0.861868140000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 57 coordinates: [ 0.275683230000000, 0.500000000000000, 0.138131860000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 58 coordinates: [ 0.275683230000000, 0.500000000000000, 0.638131860000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 59 coordinates: [ 0.724316770000000, 0.500000000000000, 0.138131860000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 60 coordinates: [ 0.724316770000000, 0.500000000000000, 0.638131860000000 ] mass: 118.710000 reduced_to: 49 - symbol: S # 61 coordinates: [ 0.856900840000000, 0.863536910000000, 0.140903875000000 ] mass: 32.065000 reduced_to: 61 - 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