# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f24ac99b-5b3f-4f03-8124-48a0cfbd35fe/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 Cs3GeAsSe5 / P2_1/c (14) / materials id 582708](https://mdr.nims.go.jp/datasets/c64544a0-d2f9-4184-b1f6-77fff4c74b5d) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.545848810000000, 0.000000000000000, 0.017534960000000 ] # a - [ 0.000000000000000, 9.592808390000000, 0.000000000000000 ] # b - [ -4.262146550000000, 0.000000000000000, 19.227314849999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.840132500000000, 0.561918030000000, 0.761709100000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.086536030000000, 0.302059490000000, 0.456266010000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.159867500000000, 0.061918030000000, 0.738290900000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.619001870000000, 0.211306500000000, 0.583844490000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.840132500000000, 0.938081970000000, 0.261709100000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.380998130000000, 0.788693500000000, 0.416155510000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.086536030000000, 0.197940510000000, 0.956266010000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.380998130000000, 0.711306500000000, 0.916155510000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.619001870000000, 0.288693500000000, 0.083844490000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.159867500000000, 0.438081970000000, 0.238290900000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.913463970000000, 0.697940510000000, 0.543733990000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.913463970000000, 0.802059490000000, 0.043733990000000 ] mass: 132.905452 - symbol: Ge # 13 coordinates: [ 0.573236180000000, 0.206023430000000, 0.370300510000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.426763820000000, 0.793976570000000, 0.629699490000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.426763820000000, 0.706023430000000, 0.129699490000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.573236180000000, 0.293976570000000, 0.870300510000000 ] mass: 72.640000 - symbol: As # 17 coordinates: [ 0.664311300000000, 0.958868070000000, 0.801114290000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.335688700000000, 0.041131930000000, 0.198885710000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.335688700000000, 0.458868070000000, 0.698885710000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.664311300000000, 0.541131930000000, 0.301114290000000 ] mass: 74.921600 - symbol: Se # 21 coordinates: [ 0.471790910000000, 0.912087110000000, 0.073324110000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.699413910000000, 0.292238440000000, 0.273594630000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.471790910000000, 0.587912890000000, 0.573324110000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.245485520000000, 0.536283020000000, 0.066867290000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.278994580000000, 0.110620570000000, 0.316871570000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.245485520000000, 0.963716980000000, 0.566867290000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.300586090000000, 0.792238440000000, 0.226405370000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.058562470000000, 0.118415210000000, 0.134550210000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.278994580000000, 0.389379430000000, 0.816871570000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.941437530000000, 0.881584790000000, 0.865449790000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.754514480000000, 0.036283020000000, 0.433132710000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.754514480000000, 0.463716980000000, 0.933132710000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.699413910000000, 0.207761560000000, 0.773594630000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.941437530000000, 0.618415210000000, 0.365449790000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.528209090000000, 0.412087110000000, 0.426675890000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.528209090000000, 0.087912890000000, 0.926675890000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.058562470000000, 0.381584790000000, 0.634550210000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.721005420000000, 0.610620570000000, 0.183128430000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.721005420000000, 0.889379430000000, 0.683128430000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.300586090000000, 0.707761560000000, 0.726405370000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.132454966000258, 0.000000000000000, 0.029361482909735 ] # a* - [ 0.000000000000000, 0.104244759130439, 0.000000000000000 ] # b* - [ -0.000120796510003, 0.000000000000000, 0.051982565187548 ] # c*unit_cell: lattice: - [ 7.545848810000000, 0.000000000000000, 0.017534960000000 ] # a - [ 0.000000000000000, 9.592808390000000, 0.000000000000000 ] # b - [ -4.262146550000000, 0.000000000000000, 19.227314849999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.840132500000000, 0.561918030000000, 0.761709100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.086536030000000, 0.302059490000000, 0.456266010000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.159867500000000, 0.061918030000000, 0.738290900000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.619001870000000, 0.211306500000000, 0.583844490000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.840132500000000, 0.938081970000000, 0.261709100000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.380998130000000, 0.788693500000000, 0.416155510000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.086536030000000, 0.197940510000000, 0.956266010000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.380998130000000, 0.711306500000000, 0.916155510000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.619001870000000, 0.288693500000000, 0.083844490000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.159867500000000, 0.438081970000000, 0.238290900000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.913463970000000, 0.697940510000000, 0.543733990000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.913463970000000, 0.802059490000000, 0.043733990000000 ] mass: 132.905452 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.573236180000000, 0.206023430000000, 0.370300510000000 ] mass: 72.640000 reduced_to: 13 - 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symbol: Se # 23 coordinates: [ 0.471790910000000, 0.587912890000000, 0.573324110000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.245485520000000, 0.536283020000000, 0.066867290000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.278994580000000, 0.110620570000000, 0.316871570000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.245485520000000, 0.963716980000000, 0.566867290000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.300586090000000, 0.792238440000000, 0.226405370000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.058562470000000, 0.118415210000000, 0.134550210000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.278994580000000, 0.389379430000000, 0.816871570000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.941437530000000, 0.881584790000000, 0.865449790000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.754514480000000, 0.036283020000000, 0.433132710000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.754514480000000, 0.463716980000000, 0.933132710000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.699413910000000, 0.207761560000000, 0.773594630000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.941437530000000, 0.618415210000000, 0.365449790000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.528209090000000, 0.412087110000000, 0.426675890000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.528209090000000, 0.087912890000000, 0.926675890000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.058562470000000, 0.381584790000000, 0.634550210000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.721005420000000, 0.610620570000000, 0.183128430000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.721005420000000, 0.889379430000000, 0.683128430000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.300586090000000, 0.707761560000000, 0.726405370000000 ] mass: 78.960000 reduced_to: 40supercell: lattice: - [ 15.091697620000000, 0.000000000000000, 0.035069920000000 ] # a - [ 0.000000000000000, 9.592808390000000, 0.000000000000000 ] # b - [ -4.262146550000000, 0.000000000000000, 19.227314849999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.420066250000000, 0.561918030000000, 0.761709100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.920066250000000, 0.561918030000000, 0.761709100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.043268015000000, 0.302059490000000, 0.456266010000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.543268015000000, 0.302059490000000, 0.456266010000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.079933750000000, 0.061918030000000, 0.738290900000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.579933750000000, 0.061918030000000, 0.738290900000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.309500935000000, 0.211306500000000, 0.583844490000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.809500935000000, 0.211306500000000, 0.583844490000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.420066250000000, 0.938081970000000, 0.261709100000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.920066250000000, 0.938081970000000, 0.261709100000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.190499065000000, 0.788693500000000, 0.416155510000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.690499065000000, 0.788693500000000, 0.416155510000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.043268015000000, 0.197940510000000, 0.956266010000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.543268015000000, 0.197940510000000, 0.956266010000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.190499065000000, 0.711306500000000, 0.916155510000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.690499065000000, 0.711306500000000, 0.916155510000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.309500935000000, 0.288693500000000, 0.083844490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.809500935000000, 0.288693500000000, 0.083844490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.079933750000000, 0.438081970000000, 0.238290900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.579933750000000, 0.438081970000000, 0.238290900000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.456731985000000, 0.697940510000000, 0.543733990000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.956731985000000, 0.697940510000000, 0.543733990000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.456731985000000, 0.802059490000000, 0.043733990000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.956731985000000, 0.802059490000000, 0.043733990000000 ] mass: 132.905452 reduced_to: 23 - symbol: Ge # 25 coordinates: [ 0.286618090000000, 0.206023430000000, 0.370300510000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.786618090000000, 0.206023430000000, 0.370300510000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.213381910000000, 0.793976570000000, 0.629699490000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 28 coordinates: [ 0.713381910000000, 0.793976570000000, 0.629699490000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 29 coordinates: [ 0.213381910000000, 0.706023430000000, 0.129699490000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.713381910000000, 0.706023430000000, 0.129699490000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 31 coordinates: [ 0.286618090000000, 0.293976570000000, 0.870300510000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.786618090000000, 0.293976570000000, 0.870300510000000 ] mass: 72.640000 reduced_to: 31 - symbol: As # 33 coordinates: [ 0.332155650000000, 0.958868070000000, 0.801114290000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.832155650000000, 0.958868070000000, 0.801114290000000 ] mass: 74.921600 reduced_to: 33 - 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