# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c12a9aa-c702-4c46-be45-4bff670047fc/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 CsNaGe2 / P2_1/c (14) / materials id 29566](https://mdr.nims.go.jp/datasets/30344247-c396-4fe2-9851-02d3bf74a68e) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.392946220000001, 0.000000000000000, -0.024009880000000 ] # a - [ 0.000000000000000, 9.603077210000000, 0.000000000000000 ] # b - [ -4.787837590000000, 0.000000000000000, 12.324222300000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.949052310000000, 0.896954820000000, 0.397736630000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.051864930000000, 0.464009300000000, 0.686656700000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.948135070000000, 0.964009300000000, 0.813343300000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.949052310000000, 0.603045180000000, 0.897736630000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.050947690000000, 0.103045180000000, 0.602263370000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.050947690000000, 0.396954820000000, 0.102263370000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.948135070000000, 0.535990700000000, 0.313343300000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.051864930000000, 0.035990700000000, 0.186656700000000 ] mass: 22.989769 - symbol: Ge # 9 coordinates: [ 0.241907070000000, 0.402477670000000, 0.943907450000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.810506230000000, 0.839078360000000, 0.988004020000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.810506230000000, 0.660921640000000, 0.488004020000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.189493770000000, 0.339078360000000, 0.511995980000000 ] mass: 72.640000 - symbol: Ge # 13 coordinates: [ 0.219988200000000, 0.311350340000000, 0.328633120000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.780011800000000, 0.811350340000000, 0.171366880000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.780011800000000, 0.688649660000000, 0.671366880000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.219988200000000, 0.188649660000000, 0.828633120000000 ] mass: 72.640000 - symbol: Ge # 17 coordinates: [ 0.943645620000000, 0.221478990000000, 0.354260190000000 ] mass: 72.640000 - symbol: Ge # 18 coordinates: [ 0.758092930000000, 0.597522330000000, 0.056092550000000 ] mass: 72.640000 - symbol: Ge # 19 coordinates: [ 0.241907070000000, 0.097522330000000, 0.443907450000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.943645620000000, 0.278521010000000, 0.854260190000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.056354380000000, 0.778521010000000, 0.645739810000000 ] mass: 72.640000 - symbol: Ge # 22 coordinates: [ 0.056354380000000, 0.721478990000000, 0.145739810000000 ] mass: 72.640000 - symbol: Ge # 23 coordinates: [ 0.189493770000000, 0.160921640000000, 0.011995980000000 ] mass: 72.640000 - symbol: Ge # 24 coordinates: [ 0.758092930000000, 0.902477670000000, 0.556092550000000 ] mass: 72.640000 - symbol: Cs # 25 coordinates: [ 0.512519670000000, 0.025193610000000, 0.278324380000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.487480330000000, 0.525193610000000, 0.221675620000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.487480330000000, 0.974806390000000, 0.721675620000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.512519670000000, 0.474806390000000, 0.778324380000000 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.347464080000000, 0.796651390000000, 0.965137350000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.652535920000000, 0.296651390000000, 0.534862650000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.652535920000000, 0.203348610000000, 0.034862650000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.347464080000000, 0.703348610000000, 0.465137350000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.119280235090643, 0.000000000000000, 0.046339183066425 ] # a* - [ 0.000000000000000, 0.104133287500664, 0.000000000000000 ] # b* - [ 0.000232380109770, 0.000000000000000, 0.081231299943748 ] # c*unit_cell: lattice: - [ 8.392946220000001, 0.000000000000000, -0.024009880000000 ] # a - [ 0.000000000000000, 9.603077210000000, 0.000000000000000 ] # b - [ -4.787837590000000, 0.000000000000000, 12.324222300000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.949052310000000, 0.896954820000000, 0.397736630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.051864930000000, 0.464009300000000, 0.686656700000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.948135070000000, 0.964009300000000, 0.813343300000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.949052310000000, 0.603045180000000, 0.897736630000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.050947690000000, 0.103045180000000, 0.602263370000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.050947690000000, 0.396954820000000, 0.102263370000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.948135070000000, 0.535990700000000, 0.313343300000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.051864930000000, 0.035990700000000, 0.186656700000000 ] mass: 22.989769 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.241907070000000, 0.402477670000000, 0.943907450000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.810506230000000, 0.839078360000000, 0.988004020000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.810506230000000, 0.660921640000000, 0.488004020000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.189493770000000, 0.339078360000000, 0.511995980000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.219988200000000, 0.311350340000000, 0.328633120000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.780011800000000, 0.811350340000000, 0.171366880000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.780011800000000, 0.688649660000000, 0.671366880000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.219988200000000, 0.188649660000000, 0.828633120000000 ] mass: 72.640000 reduced_to: 16 - symbol: Ge # 17 coordinates: [ 0.943645620000000, 0.221478990000000, 0.354260190000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.758092930000000, 0.597522330000000, 0.056092550000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.241907070000000, 0.097522330000000, 0.443907450000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.943645620000000, 0.278521010000000, 0.854260190000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.056354380000000, 0.778521010000000, 0.645739810000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.056354380000000, 0.721478990000000, 0.145739810000000 ] mass: 72.640000 reduced_to: 22 - symbol: Ge # 23 coordinates: [ 0.189493770000000, 0.160921640000000, 0.011995980000000 ] mass: 72.640000 reduced_to: 23 - symbol: Ge # 24 coordinates: [ 0.758092930000000, 0.902477670000000, 0.556092550000000 ] mass: 72.640000 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.512519670000000, 0.025193610000000, 0.278324380000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.487480330000000, 0.525193610000000, 0.221675620000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.487480330000000, 0.974806390000000, 0.721675620000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.512519670000000, 0.474806390000000, 0.778324380000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.347464080000000, 0.796651390000000, 0.965137350000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.652535920000000, 0.296651390000000, 0.534862650000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.652535920000000, 0.203348610000000, 0.034862650000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.347464080000000, 0.703348610000000, 0.465137350000000 ] mass: 132.905452 reduced_to: 32supercell: lattice: - [ 16.785892440000001, 0.000000000000000, -0.048019760000000 ] # a - [ 0.000000000000000, 19.206154420000001, 0.000000000000000 ] # b - [ -4.787837590000000, 0.000000000000000, 12.324222300000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.474526155000000, 0.448477410000000, 0.397736630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.974526155000000, 0.448477410000000, 0.397736630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.474526155000000, 0.948477410000000, 0.397736630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.974526155000000, 0.948477410000000, 0.397736630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.025932465000000, 0.232004650000000, 0.686656700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.525932465000000, 0.232004650000000, 0.686656700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.025932465000000, 0.732004650000000, 0.686656700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.525932465000000, 0.732004650000000, 0.686656700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.474067535000000, 0.482004650000000, 0.813343300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.974067535000000, 0.482004650000000, 0.813343300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.474067535000000, 0.982004650000000, 0.813343300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.974067535000000, 0.982004650000000, 0.813343300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.474526155000000, 0.301522590000000, 0.897736630000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.974526155000000, 0.301522590000000, 0.897736630000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.474526155000000, 0.801522590000000, 0.897736630000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.974526155000000, 0.801522590000000, 0.897736630000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.025473845000000, 0.051522590000000, 0.602263370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.525473845000000, 0.051522590000000, 0.602263370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.025473845000000, 0.551522590000000, 0.602263370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.525473845000000, 0.551522590000000, 0.602263370000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.025473845000000, 0.198477410000000, 0.102263370000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.525473845000000, 0.198477410000000, 0.102263370000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.025473845000000, 0.698477410000000, 0.102263370000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.525473845000000, 0.698477410000000, 0.102263370000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.474067535000000, 0.267995350000000, 0.313343300000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.974067535000000, 0.267995350000000, 0.313343300000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.474067535000000, 0.767995350000000, 0.313343300000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.974067535000000, 0.767995350000000, 0.313343300000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.025932465000000, 0.017995350000000, 0.186656700000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.525932465000000, 0.017995350000000, 0.186656700000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.025932465000000, 0.517995350000000, 0.186656700000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.525932465000000, 0.517995350000000, 0.186656700000000 ] mass: 22.989769 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.120953535000000, 0.201238835000000, 0.943907450000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.620953535000000, 0.201238835000000, 0.943907450000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.120953535000000, 0.701238835000000, 0.943907450000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.620953535000000, 0.701238835000000, 0.943907450000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.405253115000000, 0.419539180000000, 0.988004020000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.905253115000000, 0.419539180000000, 0.988004020000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.405253115000000, 0.919539180000000, 0.988004020000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.905253115000000, 0.919539180000000, 0.988004020000000 ] mass: 72.640000 reduced_to: 37 - 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