# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53603fc0-36f7-4b35-96b0-90f38fcb804c/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 CsIn5S8 / C2/m (12) / materials id 22007](https://mdr.nims.go.jp/datasets/18960323-340b-4fd4-90ca-e509529b9ade) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.500855565000000, -1.929304255000000, -0.011219570000000 ] # a - [ 9.500855565000000, 1.929304255000000, -0.011219570000000 ] # b - [ -1.921711870000000, 0.000000000000000, 9.045061600000000 ] # c points: - symbol: S # 1 coordinates: [ 0.834185620000000, 0.834185620000000, 0.013696980000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.921928610000000, 0.921928610000000, 0.698934390000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.078071390000000, 0.078071390000000, 0.301065610000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.581471720000000, 0.581471720000000, 0.639157030000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.418528280000000, 0.418528280000000, 0.360842970000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.766507440000000, 0.766507440000000, 0.349649530000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.233492560000000, 0.233492560000000, 0.650350470000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.165814380000000, 0.165814380000000, 0.986303020000000 ] mass: 32.065000 - symbol: In # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.349081150000000, 0.349081150000000, 0.567763100000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.650918850000000, 0.650918850000000, 0.432236900000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.290658380000000, 0.290658380000000, 0.159275120000000 ] mass: 114.818000 - symbol: In # 13 coordinates: [ 0.709341620000000, 0.709341620000000, 0.840724880000000 ] mass: 114.818000 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.052640046472664, -0.259160782289365, 0.011183893113992 ] # a* - [ 0.052640046472664, 0.259160782289365, 0.011183893113992 ] # b* - [ 0.000130590307136, 0.000000000000000, 0.110585311762092 ] # c*unit_cell: lattice: - [ 19.001711130000000, 0.000000000000000, -0.022439140000000 ] # a - [ 0.000000000000000, 3.858608510000000, 0.000000000000000 ] # b - [ -1.921711870000000, 0.000000000000000, 9.045061600000000 ] # c points: - symbol: S # 1 coordinates: [ 0.334185620000000, 0.500000000000000, 0.013696980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.421928610000000, 0.500000000000000, 0.698934390000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.078071390000000, 0.000000000000000, 0.301065610000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.081471720000000, 0.500000000000000, 0.639157030000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.418528280000000, 0.000000000000000, 0.360842970000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.266507440000000, 0.500000000000000, 0.349649530000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.233492560000000, 0.000000000000000, 0.650350470000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.165814380000000, 0.000000000000000, 0.986303020000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.834185620000000, 0.000000000000000, 0.013696980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.921928610000000, 0.000000000000000, 0.698934390000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 11 coordinates: [ 0.578071390000000, 0.500000000000000, 0.301065610000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.581471720000000, 0.000000000000000, 0.639157030000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.918528280000000, 0.500000000000000, 0.360842970000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.766507440000000, 0.000000000000000, 0.349649530000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.733492560000000, 0.500000000000000, 0.650350470000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.665814380000000, 0.500000000000000, 0.986303020000000 ] mass: 32.065000 reduced_to: 8 - symbol: In # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.349081150000000, 0.000000000000000, 0.567763100000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.150918850000000, 0.500000000000000, 0.432236900000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.290658380000000, 0.000000000000000, 0.159275120000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.209341620000000, 0.500000000000000, 0.840724880000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 23 coordinates: [ 0.849081150000000, 0.500000000000000, 0.567763100000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 24 coordinates: [ 0.650918850000000, 0.000000000000000, 0.432236900000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 25 coordinates: [ 0.790658380000000, 0.500000000000000, 0.159275120000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 26 coordinates: [ 0.709341620000000, 0.000000000000000, 0.840724880000000 ] mass: 114.818000 reduced_to: 21 - symbol: Cs # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 27supercell: lattice: - [ 19.001711130000000, 0.000000000000000, -0.022439140000000 ] # a - [ 0.000000000000000, 11.575825529999999, 0.000000000000000 ] # b - [ -1.921711870000000, 0.000000000000000, 9.045061600000000 ] # c points: - symbol: S # 1 coordinates: [ 0.334185620000000, 0.166666666666667, 0.013696980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.334185620000000, 0.500000000000000, 0.013696980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.334185620000000, 0.833333333333333, 0.013696980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.421928610000000, 0.166666666666667, 0.698934390000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.421928610000000, 0.500000000000000, 0.698934390000000 ] mass: 32.065000 reduced_to: 4 - 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symbol: In # 69 coordinates: [ 0.849081150000000, 0.833333333333333, 0.567763100000000 ] mass: 114.818000 reduced_to: 52 - symbol: In # 70 coordinates: [ 0.650918850000000, 0.000000000000000, 0.432236900000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 71 coordinates: [ 0.650918850000000, 0.333333333333333, 0.432236900000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 72 coordinates: [ 0.650918850000000, 0.666666666666667, 0.432236900000000 ] mass: 114.818000 reduced_to: 55 - symbol: In # 73 coordinates: [ 0.790658380000000, 0.166666666666667, 0.159275120000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 74 coordinates: [ 0.790658380000000, 0.500000000000000, 0.159275120000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 75 coordinates: [ 0.790658380000000, 0.833333333333333, 0.159275120000000 ] mass: 114.818000 reduced_to: 58 - symbol: In # 76 coordinates: [ 0.709341620000000, 0.000000000000000, 0.840724880000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 77 coordinates: [ 0.709341620000000, 0.333333333333333, 0.840724880000000 ] mass: 114.818000 reduced_to: 61 - symbol: In # 78 coordinates: [ 0.709341620000000, 0.666666666666667, 0.840724880000000 ] mass: 114.818000 reduced_to: 61 - symbol: Cs # 79 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 80 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 81 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 84 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 79born_effective_charge:- # 1 (S) - [ -1.654307240000000, 0.000000000000000, -0.103595200000000 ] - [ -0.000000000000000, -2.488804690000000, 0.000000000000000 ] - 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[ 0.485755580000000, 0.000000000000000, -2.540991750000000 ]- # 7 (S) - [ -2.261588970000000, 0.000000000000000, 0.560384580000000 ] - [ -0.000000000000000, -3.118655700000000, -0.000000000000000 ] - [ 0.485755580000000, 0.000000000000000, -2.540991750000000 ]- # 8 (S) - [ -1.654307240000000, 0.000000000000000, -0.103595200000000 ] - [ -0.000000000000000, -2.488804690000000, 0.000000000000000 ] - [ -0.326927500000000, -0.000000000000000, -2.587731420000000 ]- # 9 (In) - [ 4.528954600000000, 0.000000000000000, 0.332476990000000 ] - [ -0.000000000000000, 4.131073490000000, -0.000000000000000 ] - [ 0.078781840000000, -0.000000000000000, 2.138402970000000 ]- # 10 (In) - [ 3.379667870000000, -0.000000000000000, 0.060463210000000 ] - [ 0.000000000000000, 3.821499670000000, -0.000000000000000 ] - [ -0.155874240000000, -0.000000000000000, 2.253152350000000 ]- # 11 (In) - [ 3.379667870000000, -0.000000000000000, 0.060463210000000 ] - [ 0.000000000000000, 3.821499670000000, -0.000000000000000 ] - 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